PubChemLite - 339318-76-2 (C21H15BrF3N3OS)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC(=CS4)Br)C(=O)C1

InChI

InChI=1S/C21H15BrF3N3OS/c22-12-8-17(30-10-12)18-14(9-26)20(27)28(15-5-2-6-16(29)19(15)18)13-4-1-3-11(7-13)21(23,24)25/h1,3-4,7-8,10,18H,2,5-6,27H2

InChIKey

ZODNQRNZCCDKSB-UHFFFAOYSA-N

Compound name

2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-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]+	494.01442	208.1
[M+Na]+	515.99636	222.3
[M-H]-	491.99986	212.8
[M+NH4]+	511.04096	219.7
[M+K]+	531.97030	205.5
[M+H-H2O]+	476.00440	198.0
[M+HCOO]-	538.00534	215.4
[M+CH3COO]-	552.02099	216.0
[M+Na-2H]-	513.98181	205.0
[M]+	493.00659	215.7
[M]-	493.00769	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.01442

208.1

[M+Na]+

515.99636

222.3

[M-H]-

491.99986

212.8

[M+NH4]+

511.04096

219.7

[M+K]+

531.97030

205.5

[M+H-H2O]+

476.00440

198.0

[M+HCOO]-

538.00534

215.4

[M+CH3COO]-

552.02099

216.0

[M+Na-2H]-

513.98181

205.0

[M]+

493.00659

215.7

[M]-

493.00769

215.7

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

339318-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe