PubChemLite - Nsc710110 (C22H20ClN5O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=CC=CC=C2C(=O)N1/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCOCC5

InChI

InChI=1S/C22H20ClN5O3S/c1-32-22-24-17-5-3-2-4-15(17)20(29)28(22)25-19-16-12-14(23)6-7-18(16)27(21(19)30)13-26-8-10-31-11-9-26/h2-7,12H,8-11,13H2,1H3/b25-19-

InChIKey

PGASGTXWCBXNQD-PLRJNAJWSA-N

Compound name

3-[(Z)-[5-chloro-1-(morpholin-4-ylmethyl)-2-oxoindol-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]+	470.10481	211.8
[M+Na]+	492.08675	222.0
[M-H]-	468.09025	219.8
[M+NH4]+	487.13135	218.8
[M+K]+	508.06069	215.2
[M+H-H2O]+	452.09479	201.0
[M+HCOO]-	514.09573	217.2
[M+CH3COO]-	528.11138	219.6
[M+Na-2H]-	490.07220	210.5
[M]+	469.09698	216.5
[M]-	469.09808	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.10481

211.8

[M+Na]+

492.08675

222.0

[M-H]-

468.09025

219.8

[M+NH4]+

487.13135

218.8

[M+K]+

508.06069

215.2

[M+H-H2O]+

452.09479

201.0

[M+HCOO]-

514.09573

217.2

[M+CH3COO]-

528.11138

219.6

[M+Na-2H]-

490.07220

210.5

[M]+

469.09698

216.5

[M]-

469.09808

216.5

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

Nsc710110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe