PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-[(isopropyl)oxy]phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C24H23Cl2N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC(=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)O)Cl

InChI

InChI=1S/C24H23Cl2N5O4S/c1-14(2)35-16-6-7-17(25)20(12-16)31-23(28-29-30-31)36-13-21(32)27-19-8-5-15(11-18(19)26)9-10-24(3,4)22(33)34/h5-8,11-12,14H,13H2,1-4H3,(H,27,32)(H,33,34)

InChIKey

SGAISZCBNUKBSN-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-5-propan-2-yloxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-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]+	548.09208	224.8
[M+Na]+	570.07402	232.9
[M-H]-	546.07752	225.5
[M+NH4]+	565.11862	226.2
[M+K]+	586.04796	225.8
[M+H-H2O]+	530.08206	209.3
[M+HCOO]-	592.08300	220.2
[M+CH3COO]-	606.09865	244.5
[M+Na-2H]-	568.05947	218.7
[M]+	547.08425	226.1
[M]-	547.08535	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.09208

224.8

[M+Na]+

570.07402

232.9

[M-H]-

546.07752

225.5

[M+NH4]+

565.11862

226.2

[M+K]+

586.04796

225.8

[M+H-H2O]+

530.08206

209.3

[M+HCOO]-

592.08300

220.2

[M+CH3COO]-

606.09865

244.5

[M+Na-2H]-

568.05947

218.7

[M]+

547.08425

226.1

[M]-

547.08535

226.1

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-[(isopropyl)oxy]phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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