PubChemLite - Nsc634671 (C22H18ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC=CC=C4Cl

InChI

InChI=1S/C22H18ClN5O3S/c1-13(29)24-15-8-6-14(7-9-15)12-18-21(31)28-19(26-27-22(28)32-18)10-11-20(30)25-17-5-3-2-4-16(17)23/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)/b18-12-

InChIKey

GMFKWGHTOCXOHC-PDGQHHTCSA-N

Compound name

3-[(6Z)-6-[(4-acetamidophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2-chlorophenyl)propanamide

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]+	468.08916	210.4
[M+Na]+	490.07110	220.6
[M-H]-	466.07460	219.3
[M+NH4]+	485.11570	220.3
[M+K]+	506.04504	212.9
[M+H-H2O]+	450.07914	201.9
[M+HCOO]-	512.08008	224.1
[M+CH3COO]-	526.09573	219.5
[M+Na-2H]-	488.05655	208.5
[M]+	467.08133	218.5
[M]-	467.08243	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.08916

210.4

[M+Na]+

490.07110

220.6

[M-H]-

466.07460

219.3

[M+NH4]+

485.11570

220.3

[M+K]+

506.04504

212.9

[M+H-H2O]+

450.07914

201.9

[M+HCOO]-

512.08008

224.1

[M+CH3COO]-

526.09573

219.5

[M+Na-2H]-

488.05655

208.5

[M]+

467.08133

218.5

[M]-

467.08243

218.5

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

Nsc634671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe