PubChemLite - Chembl437951 (C19H19ClN8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NNC(=O)CSC1=NN=C(N1NC(=O)C2=CC=CC=C2)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C19H19ClN8O4S2/c1-11(29)23-25-16(31)10-34-19-26-24-14(7-13-9-33-18(21-13)22-15(30)8-20)28(19)27-17(32)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,23,29)(H,25,31)(H,27,32)(H,21,22,30)

InChIKey

UMDRMHHUBLRBRG-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-acetylhydrazinyl)-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]+	523.07318	212.2
[M+Na]+	545.05512	217.8
[M-H]-	521.05862	218.8
[M+NH4]+	540.09972	217.0
[M+K]+	561.02906	212.0
[M+H-H2O]+	505.06316	203.9
[M+HCOO]-	567.06410	221.1
[M+CH3COO]-	581.07975	243.0
[M+Na-2H]-	543.04057	211.5
[M]+	522.06535	219.3
[M]-	522.06645	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07318

212.2

[M+Na]+

545.05512

217.8

[M-H]-

521.05862

218.8

[M+NH4]+

540.09972

217.0

[M+K]+

561.02906

212.0

[M+H-H2O]+

505.06316

203.9

[M+HCOO]-

567.06410

221.1

[M+CH3COO]-

581.07975

243.0

[M+Na-2H]-

543.04057

211.5

[M]+

522.06535

219.3

[M]-

522.06645

219.3

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

Chembl437951

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe