PubChemLite - 5-bromo-1-(morpholinomethyl)-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin (C22H20BrN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20BrN5O3S/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

LICUJVRJLVKVKX-PLRJNAJWSA-N

Compound name

3-[(Z)-[5-bromo-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]+	514.05428	204.4
[M+Na]+	536.03622	216.3
[M-H]-	512.03972	214.9
[M+NH4]+	531.08082	213.3
[M+K]+	552.01016	204.1
[M+H-H2O]+	496.04426	201.4
[M+HCOO]-	558.04520	213.2
[M+CH3COO]-	572.06085	214.4
[M+Na-2H]-	534.02167	205.7
[M]+	513.04645	225.4
[M]-	513.04755	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.05428

204.4

[M+Na]+

536.03622

216.3

[M-H]-

512.03972

214.9

[M+NH4]+

531.08082

213.3

[M+K]+

552.01016

204.1

[M+H-H2O]+

496.04426

201.4

[M+HCOO]-

558.04520

213.2

[M+CH3COO]-

572.06085

214.4

[M+Na-2H]-

534.02167

205.7

[M]+

513.04645

225.4

[M]-

513.04755

225.4

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

5-bromo-1-(morpholinomethyl)-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe