PubChemLite - Nsc623048 (C23H19N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)N2C/C(=N\NC(=O)CC#N)/C(C(=O)C2=O)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H19N5O3S/c1-13-7-8-14(2)17(11-13)28-12-16(26-27-19(29)9-10-24)20(21(30)23(28)31)22-25-15-5-3-4-6-18(15)32-22/h3-8,11,20H,9,12H2,1-2H3,(H,27,29)/b26-16+

InChIKey

GAMXJKYDOOXCOF-WGOQTCKBSA-N

Compound name

N-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-5,6-dioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

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]+	446.12813	214.8
[M+Na]+	468.11007	225.4
[M-H]-	444.11357	222.0
[M+NH4]+	463.15467	223.2
[M+K]+	484.08401	216.8
[M+H-H2O]+	428.11811	198.4
[M+HCOO]-	490.11905	227.1
[M+CH3COO]-	504.13470	221.6
[M+Na-2H]-	466.09552	211.8
[M]+	445.12030	212.2
[M]-	445.12140	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.12813

214.8

[M+Na]+

468.11007

225.4

[M-H]-

444.11357

222.0

[M+NH4]+

463.15467

223.2

[M+K]+

484.08401

216.8

[M+H-H2O]+

428.11811

198.4

[M+HCOO]-

490.11905

227.1

[M+CH3COO]-

504.13470

221.6

[M+Na-2H]-

466.09552

211.8

[M]+

445.12030

212.2

[M]-

445.12140

212.2

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

Nsc623048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe