PubChemLite - Chembl243438 (C19H18Cl2N8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC(=O)NNC(=O)CCl)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C19H18Cl2N8O4S2/c20-7-14(30)23-18-22-12(9-34-18)6-13-24-27-19(35-10-16(32)26-25-15(31)8-21)29(13)28-17(33)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,25,31)(H,26,32)(H,28,33)(H,22,23,30)

InChIKey

WKMWVRQSEXHGRD-UHFFFAOYSA-N

Compound name

N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-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]+	557.03428	215.5
[M+Na]+	579.01622	221.0
[M-H]-	555.01972	221.7
[M+NH4]+	574.06082	219.6
[M+K]+	594.99016	215.0
[M+H-H2O]+	539.02426	207.8
[M+HCOO]-	601.02520	219.7
[M+CH3COO]-	615.04085	246.2
[M+Na-2H]-	577.00167	214.4
[M]+	556.02645	223.6
[M]-	556.02755	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.03428

215.5

[M+Na]+

579.01622

221.0

[M-H]-

555.01972

221.7

[M+NH4]+

574.06082

219.6

[M+K]+

594.99016

215.0

[M+H-H2O]+

539.02426

207.8

[M+HCOO]-

601.02520

219.7

[M+CH3COO]-

615.04085

246.2

[M+Na-2H]-

577.00167

214.4

[M]+

556.02645

223.6

[M]-

556.02755

223.6

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

Chembl243438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe