PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-3-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H24BrCl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)Br)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)O)Cl

InChI

InChI=1S/C25H24BrCl2N5O3S/c1-24(2,3)15-11-16(26)21(28)19(12-15)33-23(30-31-32-33)37-13-20(34)29-18-7-6-14(10-17(18)27)8-9-25(4,5)22(35)36/h6-7,10-12H,13H2,1-5H3,(H,29,34)(H,35,36)

InChIKey

XRFJDJARHPVPBM-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(3-bromo-5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2,2-dimethylbut-3-ynoic acid

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]+	624.02333	226.4
[M+Na]+	646.00527	238.5
[M-H]-	622.00877	228.9
[M+NH4]+	641.04987	229.9
[M+K]+	661.97921	223.5
[M+H-H2O]+	606.01331	217.7
[M+HCOO]-	668.01425	222.2
[M+CH3COO]-	682.02990	250.0
[M+Na-2H]-	643.99072	222.9
[M]+	623.01550	243.0
[M]-	623.01660	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.02333

226.4

[M+Na]+

646.00527

238.5

[M-H]-

622.00877

228.9

[M+NH4]+

641.04987

229.9

[M+K]+

661.97921

223.5

[M+H-H2O]+

606.01331

217.7

[M+HCOO]-

668.01425

222.2

[M+CH3COO]-

682.02990

250.0

[M+Na-2H]-

643.99072

222.9

[M]+

623.01550

243.0

[M]-

623.01660

243.0

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-3-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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