PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester (C25H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21Cl2N5O3S/c1-15-3-10-22(20(27)11-15)32-25(29-30-31-32)36-14-23(33)28-21-9-8-18(13-19(21)26)17-6-4-16(5-7-17)12-24(34)35-2/h3-11,13H,12,14H2,1-2H3,(H,28,33)

InChIKey

QRBRUBIKXBJSNV-UHFFFAOYSA-N

Compound name

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

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]+	542.08148	222.1
[M+Na]+	564.06342	231.1
[M-H]-	540.06692	230.2
[M+NH4]+	559.10802	225.3
[M+K]+	580.03736	222.8
[M+H-H2O]+	524.07146	210.9
[M+HCOO]-	586.07240	226.3
[M+CH3COO]-	600.08805	228.8
[M+Na-2H]-	562.04887	218.2
[M]+	541.07365	231.1
[M]-	541.07475	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.08148

222.1

[M+Na]+

564.06342

231.1

[M-H]-

540.06692

230.2

[M+NH4]+

559.10802

225.3

[M+K]+

580.03736

222.8

[M+H-H2O]+

524.07146

210.9

[M+HCOO]-

586.07240

226.3

[M+CH3COO]-

600.08805

228.8

[M+Na-2H]-

562.04887

218.2

[M]+

541.07365

231.1

[M]-

541.07475

231.1

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-acetic 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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