PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-, methyl ester (C23H18Cl2F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)C(=O)OC

InChI

InChI=1S/C23H18Cl2F3N5O3S/c1-22(2,20(35)36-3)9-8-13-4-7-17(16(25)10-13)29-19(34)12-37-21-30-31-32-33(21)18-11-14(23(26,27)28)5-6-15(18)24/h4-7,10-11H,12H2,1-3H3,(H,29,34)

InChIKey

LNPCSYHOPJOLGP-UHFFFAOYSA-N

Compound name

methyl 4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	572.05324	223.9
[M+Na]+	594.03518	233.5
[M-H]-	570.03868	222.2
[M+NH4]+	589.07978	225.1
[M+K]+	610.00912	225.5
[M+H-H2O]+	554.04322	205.8
[M+HCOO]-	616.04416	217.5
[M+CH3COO]-	630.05981	247.2
[M+Na-2H]-	592.02063	218.7
[M]+	571.04541	222.5
[M]-	571.04651	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.05324

223.9

[M+Na]+

594.03518

233.5

[M-H]-

570.03868

222.2

[M+NH4]+

589.07978

225.1

[M+K]+

610.00912

225.5

[M+H-H2O]+

554.04322

205.8

[M+HCOO]-

616.04416

217.5

[M+CH3COO]-

630.05981

247.2

[M+Na-2H]-

592.02063

218.7

[M]+

571.04541

222.5

[M]-

571.04651

222.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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