PubChemLite - Methyl 4-[({[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (C25H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C25H21ClN4O4S/c1-33-21-13-5-16(6-14-21)23-28-29-25(30(23)20-11-7-18(26)8-12-20)35-15-22(31)27-19-9-3-17(4-10-19)24(32)34-2/h3-14H,15H2,1-2H3,(H,27,31)

InChIKey

SCTQHCFNUNJRNQ-UHFFFAOYSA-N

Compound name

methyl 4-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]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]+	509.10448	218.0
[M+Na]+	531.08642	225.8
[M-H]-	507.08992	227.8
[M+NH4]+	526.13102	222.9
[M+K]+	547.06036	218.9
[M+H-H2O]+	491.09446	206.9
[M+HCOO]-	553.09540	228.7
[M+CH3COO]-	567.11105	225.7
[M+Na-2H]-	529.07187	215.5
[M]+	508.09665	226.4
[M]-	508.09775	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.10448

218.0

[M+Na]+

531.08642

225.8

[M-H]-

507.08992

227.8

[M+NH4]+

526.13102

222.9

[M+K]+

547.06036

218.9

[M+H-H2O]+

491.09446

206.9

[M+HCOO]-

553.09540

228.7

[M+CH3COO]-

567.11105

225.7

[M+Na-2H]-

529.07187

215.5

[M]+

508.09665

226.4

[M]-

508.09775

226.4

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

Methyl 4-[({[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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