PubChemLite - [1,1'-biphenyl]-3-carboxylic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C26H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC(=CC=C4)C(=O)O)Cl)Cl

InChI

InChI=1S/C26H23Cl2N5O3S/c1-26(2,3)18-8-10-22(20(28)13-18)33-25(30-31-32-33)37-14-23(34)29-21-9-7-16(12-19(21)27)15-5-4-6-17(11-15)24(35)36/h4-13H,14H2,1-3H3,(H,29,34)(H,35,36)

InChIKey

KTAYWCKABHKACQ-UHFFFAOYSA-N

Compound name

3-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]benzoic 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]+	556.09712	226.5
[M+Na]+	578.07906	234.7
[M-H]-	554.08256	233.7
[M+NH4]+	573.12366	228.7
[M+K]+	594.05300	226.5
[M+H-H2O]+	538.08710	216.2
[M+HCOO]-	600.08804	227.5
[M+CH3COO]-	614.10369	232.3
[M+Na-2H]-	576.06451	223.2
[M]+	555.08929	233.8
[M]-	555.09039	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.09712

226.5

[M+Na]+

578.07906

234.7

[M-H]-

554.08256

233.7

[M+NH4]+

573.12366

228.7

[M+K]+

594.05300

226.5

[M+H-H2O]+

538.08710

216.2

[M+HCOO]-

600.08804

227.5

[M+CH3COO]-

614.10369

232.3

[M+Na-2H]-

576.06451

223.2

[M]+

555.08929

233.8

[M]-

555.09039

233.8

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

[1,1'-biphenyl]-3-carboxylic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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