PubChemLite - Chembl428540 (C19H17Cl3N8O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17Cl3N8O4S2/c20-6-14(31)24-18-23-12(8-35-18)5-13-25-28-19(36-9-16(33)27-26-15(32)7-21)30(13)29-17(34)10-1-3-11(22)4-2-10/h1-4,8H,5-7,9H2,(H,26,32)(H,27,33)(H,29,34)(H,23,24,31)

InChIKey

DYJRMFLPJIIEQG-UHFFFAOYSA-N

Compound name

4-chloro-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]+	590.99528	219.6
[M+Na]+	612.97722	225.4
[M-H]-	588.98072	225.2
[M+NH4]+	608.02182	223.0
[M+K]+	628.95116	219.6
[M+H-H2O]+	572.98526	212.8
[M+HCOO]-	634.98620	218.8
[M+CH3COO]-	649.00185	250.6
[M+Na-2H]-	610.96267	217.1
[M]+	589.98745	228.1
[M]-	589.98855	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.99528

219.6

[M+Na]+

612.97722

225.4

[M-H]-

588.98072

225.2

[M+NH4]+

608.02182

223.0

[M+K]+

628.95116

219.6

[M+H-H2O]+

572.98526

212.8

[M+HCOO]-

634.98620

218.8

[M+CH3COO]-

649.00185

250.6

[M+Na-2H]-

610.96267

217.1

[M]+

589.98745

228.1

[M]-

589.98855

228.1

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

Chembl428540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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