PubChemLite - [1,1'-biphenyl]-4-carboxylic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester (C27H25Cl2N5O3S)

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=C(C=C4)C(=O)OC)Cl)Cl

InChI

InChI=1S/C27H25Cl2N5O3S/c1-27(2,3)19-10-12-23(21(29)14-19)34-26(31-32-33-34)38-15-24(35)30-22-11-9-18(13-20(22)28)16-5-7-17(8-6-16)25(36)37-4/h5-14H,15H2,1-4H3,(H,30,35)

InChIKey

PDVYFOFTWODQSP-UHFFFAOYSA-N

Compound name

methyl 4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]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]+	570.11278	232.0
[M+Na]+	592.09472	240.3
[M-H]-	568.09822	240.2
[M+NH4]+	587.13932	234.3
[M+K]+	608.06866	232.5
[M+H-H2O]+	552.10276	221.0
[M+HCOO]-	614.10370	234.0
[M+CH3COO]-	628.11935	249.5
[M+Na-2H]-	590.08017	228.4
[M]+	569.10495	241.1
[M]-	569.10605	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.11278

232.0

[M+Na]+

592.09472

240.3

[M-H]-

568.09822

240.2

[M+NH4]+

587.13932

234.3

[M+K]+

608.06866

232.5

[M+H-H2O]+

552.10276

221.0

[M+HCOO]-

614.10370

234.0

[M+CH3COO]-

628.11935

249.5

[M+Na-2H]-

590.08017

228.4

[M]+

569.10495

241.1

[M]-

569.10605

241.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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