PubChemLite - 476483-71-3 (C24H21ClN6O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4

InChI

InChI=1S/C24H21ClN6O3S/c1-15(32)27-18-5-8-21(34-2)20(13-18)28-22(33)14-35-24-30-29-23(16-9-11-26-12-10-16)31(24)19-6-3-17(25)4-7-19/h3-13H,14H2,1-2H3,(H,27,32)(H,28,33)

InChIKey

NRROSIJJBWIICB-UHFFFAOYSA-N

Compound name

N-(5-acetamido-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	509.11571	216.5
[M+Na]+	531.09765	224.1
[M-H]-	507.10115	225.1
[M+NH4]+	526.14225	219.9
[M+K]+	547.07159	216.3
[M+H-H2O]+	491.10569	205.0
[M+HCOO]-	553.10663	227.1
[M+CH3COO]-	567.12228	223.5
[M+Na-2H]-	529.08310	215.5
[M]+	508.10788	223.1
[M]-	508.10898	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11571

216.5

[M+Na]+

531.09765

224.1

[M-H]-

507.10115

225.1

[M+NH4]+

526.14225

219.9

[M+K]+

547.07159

216.3

[M+H-H2O]+

491.10569

205.0

[M+HCOO]-

553.10663

227.1

[M+CH3COO]-

567.12228

223.5

[M+Na-2H]-

529.08310

215.5

[M]+

508.10788

223.1

[M]-

508.10898

223.1

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

476483-71-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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