PubChemLite - Chembl232077 (C19H18Cl2N8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)SCC(=O)NNC(=O)CCl

InChI

InChI=1S/C19H18Cl2N8O4S2/c1-10(30)22-18-23-13(8-34-18)6-14-24-27-19(35-9-16(32)26-25-15(31)7-20)29(14)28-17(33)11-2-4-12(21)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,25,31)(H,26,32)(H,28,33)(H,22,23,30)

InChIKey

BHAXWZYPXSKKNS-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-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]+	557.03428	217.4
[M+Na]+	579.01622	223.6
[M-H]-	555.01972	223.9
[M+NH4]+	574.06082	221.7
[M+K]+	594.99016	217.5
[M+H-H2O]+	539.02426	210.0
[M+HCOO]-	601.02520	221.4
[M+CH3COO]-	615.04085	247.5
[M+Na-2H]-	577.00167	215.4
[M]+	556.02645	225.8
[M]-	556.02755	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.03428

217.4

[M+Na]+

579.01622

223.6

[M-H]-

555.01972

223.9

[M+NH4]+

574.06082

221.7

[M+K]+

594.99016

217.5

[M+H-H2O]+

539.02426

210.0

[M+HCOO]-

601.02520

221.4

[M+CH3COO]-

615.04085

247.5

[M+Na-2H]-

577.00167

215.4

[M]+

556.02645

225.8

[M]-

556.02755

225.8

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

Chembl232077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe