PubChemLite - Nsc635548 (C22H19ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CCC2=NN=C3N2C(=O)/C(=C/C4=CC=C(C=C4)Cl)/S3

InChI

InChI=1S/C22H19ClN4O2S/c1-13-4-3-5-14(2)20(13)24-19(28)11-10-18-25-26-22-27(18)21(29)17(30-22)12-15-6-8-16(23)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,28)/b17-12-

InChIKey

QSWGTKLVHUKLPZ-ATVHPVEESA-N

Compound name

3-[(6Z)-6-[(4-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,6-dimethylphenyl)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]+	439.09902	206.3
[M+Na]+	461.08096	218.9
[M-H]-	437.08446	215.4
[M+NH4]+	456.12556	218.4
[M+K]+	477.05490	210.2
[M+H-H2O]+	421.08900	198.0
[M+HCOO]-	483.08994	219.7
[M+CH3COO]-	497.10559	216.6
[M+Na-2H]-	459.06641	203.0
[M]+	438.09119	215.4
[M]-	438.09229	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09902

206.3

[M+Na]+

461.08096

218.9

[M-H]-

437.08446

215.4

[M+NH4]+

456.12556

218.4

[M+K]+

477.05490

210.2

[M+H-H2O]+

421.08900

198.0

[M+HCOO]-

483.08994

219.7

[M+CH3COO]-

497.10559

216.6

[M+Na-2H]-

459.06641

203.0

[M]+

438.09119

215.4

[M]-

438.09229

215.4

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

Nsc635548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe