PubChemLite - Nsc710109 (C23H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=CC=CC=C2C(=O)N1/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5

InChI

InChI=1S/C23H22ClN5O2S/c1-32-23-25-18-8-4-3-7-16(18)21(30)29(23)26-20-17-13-15(24)9-10-19(17)28(22(20)31)14-27-11-5-2-6-12-27/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3/b26-20-

InChIKey

IZSYFVAQBLEMGR-QOMWVZHYSA-N

Compound name

3-[(Z)-[5-chloro-2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]amino]-2-methylsulfanylquinazolin-4-one

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]+	468.12558	212.4
[M+Na]+	490.10752	222.2
[M-H]-	466.11102	219.5
[M+NH4]+	485.15212	220.8
[M+K]+	506.08146	213.5
[M+H-H2O]+	450.11556	201.3
[M+HCOO]-	512.11650	218.0
[M+CH3COO]-	526.13215	219.8
[M+Na-2H]-	488.09297	210.4
[M]+	467.11775	215.6
[M]-	467.11885	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12558

212.4

[M+Na]+

490.10752

222.2

[M-H]-

466.11102

219.5

[M+NH4]+

485.15212

220.8

[M+K]+

506.08146

213.5

[M+H-H2O]+

450.11556

201.3

[M+HCOO]-

512.11650

218.0

[M+CH3COO]-

526.13215

219.8

[M+Na-2H]-

488.09297

210.4

[M]+

467.11775

215.6

[M]-

467.11885

215.6

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

Nsc710109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe