PubChemLite - Chembl243459 (C24H22N8O3S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=CC=C4

InChI

InChI=1S/C24H22N8O3S2/c1-16(33)26-23-27-19(14-36-23)12-20-28-30-24(32(20)31-22(35)18-10-6-3-7-11-18)37-15-21(34)29-25-13-17-8-4-2-5-9-17/h2-11,13-14H,12,15H2,1H3,(H,29,34)(H,31,35)(H,26,27,33)/b25-13+

InChIKey

UPFXMAHIEBOWOE-DHRITJCHSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazinyl]-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]+	535.13288	218.2
[M+Na]+	557.11482	224.0
[M-H]-	533.11832	228.5
[M+NH4]+	552.15942	222.0
[M+K]+	573.08876	217.0
[M+H-H2O]+	517.12286	208.2
[M+HCOO]-	579.12380	233.6
[M+CH3COO]-	593.13945	225.0
[M+Na-2H]-	555.10027	219.0
[M]+	534.12505	223.7
[M]-	534.12615	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.13288

218.2

[M+Na]+

557.11482

224.0

[M-H]-

533.11832

228.5

[M+NH4]+

552.15942

222.0

[M+K]+

573.08876

217.0

[M+H-H2O]+

517.12286

208.2

[M+HCOO]-

579.12380

233.6

[M+CH3COO]-

593.13945

225.0

[M+Na-2H]-

555.10027

219.0

[M]+

534.12505

223.7

[M]-

534.12615

223.7

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

Chembl243459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe