PubChemLite - 5-bromo-1-(piperidinomethyl)-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin (C23H22BrN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22BrN5O2S/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

ZINONNWXABXKRB-QOMWVZHYSA-N

Compound name

3-[(Z)-[5-bromo-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]+	512.07503	205.2
[M+Na]+	534.05697	216.6
[M-H]-	510.06047	214.8
[M+NH4]+	529.10157	215.3
[M+K]+	550.03091	202.6
[M+H-H2O]+	494.06501	201.9
[M+HCOO]-	556.06595	214.2
[M+CH3COO]-	570.08160	214.8
[M+Na-2H]-	532.04242	205.8
[M]+	511.06720	224.7
[M]-	511.06830	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.07503

205.2

[M+Na]+

534.05697

216.6

[M-H]-

510.06047

214.8

[M+NH4]+

529.10157

215.3

[M+K]+

550.03091

202.6

[M+H-H2O]+

494.06501

201.9

[M+HCOO]-

556.06595

214.2

[M+CH3COO]-

570.08160

214.8

[M+Na-2H]-

532.04242

205.8

[M]+

511.06720

224.7

[M]-

511.06830

224.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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