PubChemLite - Chembl243458 (C24H21ClN8O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC=CC=C3)CC4=CSC(=N4)NC(=O)CCl

InChI

InChI=1S/C24H21ClN8O3S2/c25-12-20(34)28-23-27-18(14-37-23)11-19-29-31-24(33(19)32-22(36)17-9-5-2-6-10-17)38-15-21(35)30-26-13-16-7-3-1-4-8-16/h1-10,13-14H,11-12,15H2,(H,30,35)(H,32,36)(H,27,28,34)/b26-13+

InChIKey

NHUPUIRYSOEJFS-LGJNPRDNSA-N

Compound name

N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide

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]+	569.09398	223.8
[M+Na]+	591.07592	230.0
[M-H]-	567.07942	234.1
[M+NH4]+	586.12052	227.2
[M+K]+	607.04986	222.4
[M+H-H2O]+	551.08396	214.2
[M+HCOO]-	613.08490	234.8
[M+CH3COO]-	627.10055	230.2
[M+Na-2H]-	589.06137	224.3
[M]+	568.08615	231.4
[M]-	568.08725	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.09398

223.8

[M+Na]+

591.07592

230.0

[M-H]-

567.07942

234.1

[M+NH4]+

586.12052

227.2

[M+K]+

607.04986

222.4

[M+H-H2O]+

551.08396

214.2

[M+HCOO]-

613.08490

234.8

[M+CH3COO]-

627.10055

230.2

[M+Na-2H]-

589.06137

224.3

[M]+

568.08615

231.4

[M]-

568.08725

231.4

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

Chembl243458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe