PubChemLite - [1,1'-biphenyl]-3-carboxylic acid, 3'-chloro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester (C24H19Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC(=CC=C4)C(=O)OC)Cl)Cl

InChI

InChI=1S/C24H19Cl2N5O3S/c1-14-6-9-21(19(26)10-14)31-24(28-29-30-31)35-13-22(32)27-20-8-7-16(12-18(20)25)15-4-3-5-17(11-15)23(33)34-2/h3-12H,13H2,1-2H3,(H,27,32)

InChIKey

XWWYIWMXMJIQGV-UHFFFAOYSA-N

Compound name

methyl 3-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]benzoate

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]+	528.06588	218.2
[M+Na]+	550.04782	227.6
[M-H]-	526.05132	226.4
[M+NH4]+	545.09242	222.0
[M+K]+	566.02176	219.5
[M+H-H2O]+	510.05586	207.2
[M+HCOO]-	572.05680	222.7
[M+CH3COO]-	586.07245	225.3
[M+Na-2H]-	548.03327	214.7
[M]+	527.05805	226.9
[M]-	527.05915	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06588

218.2

[M+Na]+

550.04782

227.6

[M-H]-

526.05132

226.4

[M+NH4]+

545.09242

222.0

[M+K]+

566.02176

219.5

[M+H-H2O]+

510.05586

207.2

[M+HCOO]-

572.05680

222.7

[M+CH3COO]-

586.07245

225.3

[M+Na-2H]-

548.03327

214.7

[M]+

527.05805

226.9

[M]-

527.05915

226.9

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-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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