PubChemLite - Chembl231859 (C23H19ClN10O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)SCC5=NNC(=S)N5N

InChI

InChI=1S/C23H19ClN10O2S3/c24-15-8-6-14(7-9-15)20(36)32-34-17(28-31-23(34)39-12-18-29-30-22(37)33(18)25)10-16-11-38-21(26-16)27-19(35)13-4-2-1-3-5-13/h1-9,11H,10,12,25H2,(H,30,37)(H,32,36)(H,26,27,35)

InChIKey

VTJHHKHGCGCCJI-UHFFFAOYSA-N

Compound name

N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-4-yl]-4-chlorobenzamide

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]+	599.06158	217.0
[M+Na]+	621.04352	228.7
[M-H]-	597.04702	226.5
[M+NH4]+	616.08812	218.3
[M+K]+	637.01746	218.4
[M+H-H2O]+	581.05156	212.3
[M+HCOO]-	643.05250	219.6
[M+CH3COO]-	657.06815	223.4
[M+Na-2H]-	619.02897	214.4
[M]+	598.05375	222.3
[M]-	598.05485	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.06158

217.0

[M+Na]+

621.04352

228.7

[M-H]-

597.04702

226.5

[M+NH4]+

616.08812

218.3

[M+K]+

637.01746

218.4

[M+H-H2O]+

581.05156

212.3

[M+HCOO]-

643.05250

219.6

[M+CH3COO]-

657.06815

223.4

[M+Na-2H]-

619.02897

214.4

[M]+

598.05375

222.3

[M]-

598.05485

222.3

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

Chembl231859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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