PubChemLite - 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H23BrFN3OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=C(C=C3)Br)F)N)C#N)C4=CC=C(C=C4)SC)C(=O)C1)C

InChI

InChI=1S/C25H23BrFN3OS/c1-25(2)11-20-23(21(31)12-25)22(14-4-7-16(32-3)8-5-14)17(13-28)24(29)30(20)19-9-6-15(26)10-18(19)27/h4-10,22H,11-12,29H2,1-3H3

InChIKey

DINKEGHETBKYST-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	512.08018	209.7
[M+Na]+	534.06212	224.1
[M-H]-	510.06562	216.4
[M+NH4]+	529.10672	221.0
[M+K]+	550.03606	206.7
[M+H-H2O]+	494.07016	200.1
[M+HCOO]-	556.07110	217.9
[M+CH3COO]-	570.08675	217.9
[M+Na-2H]-	532.04757	207.8
[M]+	511.07235	220.9
[M]-	511.07345	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.08018

209.7

[M+Na]+

534.06212

224.1

[M-H]-

510.06562

216.4

[M+NH4]+

529.10672

221.0

[M+K]+

550.03606

206.7

[M+H-H2O]+

494.07016

200.1

[M+HCOO]-

556.07110

217.9

[M+CH3COO]-

570.08675

217.9

[M+Na-2H]-

532.04757

207.8

[M]+

511.07235

220.9

[M]-

511.07345

220.9

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

2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe