PubChemLite - Chembl234150 (C17H13Cl2N7O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NC(=O)CCl)Cl

InChI

InChI=1S/C17H13Cl2N7O2S2/c18-8-14(27)22-16-21-12(9-30-16)7-13-23-24-17(29-6-5-20)26(13)25-15(28)10-1-3-11(19)4-2-10/h1-4,9H,6-8H2,(H,25,28)(H,21,22,27)

InChIKey

MNIRNNIUJSQGGD-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(cyanomethylsulfanyl)-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]+	482.00221	210.6
[M+Na]+	503.98415	221.8
[M-H]-	479.98765	214.7
[M+NH4]+	499.02875	217.4
[M+K]+	519.95809	214.9
[M+H-H2O]+	463.99219	195.8
[M+HCOO]-	525.99313	211.3
[M+CH3COO]-	540.00878	216.6
[M+Na-2H]-	501.96960	206.3
[M]+	480.99438	212.8
[M]-	480.99548	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.00221

210.6

[M+Na]+

503.98415

221.8

[M-H]-

479.98765

214.7

[M+NH4]+

499.02875

217.4

[M+K]+

519.95809

214.9

[M+H-H2O]+

463.99219

195.8

[M+HCOO]-

525.99313

211.3

[M+CH3COO]-

540.00878

216.6

[M+Na-2H]-

501.96960

206.3

[M]+

480.99438

212.8

[M]-

480.99548

212.8

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

Chembl234150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe