PubChemLite - Chembl244490 (C17H18N8O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18N8O3S2/c1-10(26)19-16-20-12(8-29-16)7-13-22-23-17(30-9-14(27)21-18)25(13)24-15(28)11-5-3-2-4-6-11/h2-6,8H,7,9,18H2,1H3,(H,21,27)(H,24,28)(H,19,20,26)

InChIKey

JMDKLPDVAQXYMC-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-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]+	447.10161	195.3
[M+Na]+	469.08355	202.1
[M-H]-	445.08705	201.4
[M+NH4]+	464.12815	202.2
[M+K]+	485.05749	196.2
[M+H-H2O]+	429.09159	186.5
[M+HCOO]-	491.09253	209.3
[M+CH3COO]-	505.10818	232.8
[M+Na-2H]-	467.06900	195.1
[M]+	446.09378	199.0
[M]-	446.09488	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.10161

195.3

[M+Na]+

469.08355

202.1

[M-H]-

445.08705

201.4

[M+NH4]+

464.12815

202.2

[M+K]+

485.05749

196.2

[M+H-H2O]+

429.09159

186.5

[M+HCOO]-

491.09253

209.3

[M+CH3COO]-

505.10818

232.8

[M+Na-2H]-

467.06900

195.1

[M]+

446.09378

199.0

[M]-

446.09488

199.0

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

Chembl244490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe