PubChemLite - 476483-44-0 (C22H20BrN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N

InChI

InChI=1S/C22H20BrN3OS2/c1-12-10-15(22(28-2)29-12)19-16(11-24)21(25)26(14-8-6-13(23)7-9-14)17-4-3-5-18(27)20(17)19/h6-10,19H,3-5,25H2,1-2H3

InChIKey

QYIWJLJQXMMVLD-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	486.03041	199.7
[M+Na]+	508.01235	214.8
[M-H]-	484.01585	208.2
[M+NH4]+	503.05695	212.7
[M+K]+	523.98629	198.1
[M+H-H2O]+	468.02039	192.9
[M+HCOO]-	530.02133	206.4
[M+CH3COO]-	544.03698	209.1
[M+Na-2H]-	505.99780	197.0
[M]+	485.02258	212.4
[M]-	485.02368	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.03041

199.7

[M+Na]+

508.01235

214.8

[M-H]-

484.01585

208.2

[M+NH4]+

503.05695

212.7

[M+K]+

523.98629

198.1

[M+H-H2O]+

468.02039

192.9

[M+HCOO]-

530.02133

206.4

[M+CH3COO]-

544.03698

209.1

[M+Na-2H]-

505.99780

197.0

[M]+

485.02258

212.4

[M]-

485.02368

212.4

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

476483-44-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe