PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-nitro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester (C25H21ClN6O5S)

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)[N+](=O)[O-])Cl

InChI

InChI=1S/C25H21ClN6O5S/c1-15-3-10-21(19(26)11-15)31-25(28-29-30-31)38-14-23(33)27-20-9-8-18(13-22(20)32(35)36)17-6-4-16(5-7-17)12-24(34)37-2/h3-11,13H,12,14H2,1-2H3,(H,27,33)

InChIKey

OMLBADVBCPZGOQ-UHFFFAOYSA-N

Compound name

methyl 2-[4-[4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrophenyl]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]+	553.10555	225.7
[M+Na]+	575.08749	230.4
[M-H]-	551.09099	234.1
[M+NH4]+	570.13209	226.0
[M+K]+	591.06143	219.6
[M+H-H2O]+	535.09553	218.1
[M+HCOO]-	597.09647	235.3
[M+CH3COO]-	611.11212	241.9
[M+Na-2H]-	573.07294	226.1
[M]+	552.09772	230.6
[M]-	552.09882	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.10555

225.7

[M+Na]+

575.08749

230.4

[M-H]-

551.09099

234.1

[M+NH4]+

570.13209

226.0

[M+K]+

591.06143

219.6

[M+H-H2O]+

535.09553

218.1

[M+HCOO]-

597.09647

235.3

[M+CH3COO]-

611.11212

241.9

[M+Na-2H]-

573.07294

226.1

[M]+

552.09772

230.6

[M]-

552.09882

230.6

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'-nitro-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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