444933-67-9 (C27H21N5O3)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=CN=CC=C3)C#N)N)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C27H21N5O3/c28-15-22-25(18-7-4-12-30-16-18)26-23(13-19(14-24(26)33)17-5-2-1-3-6-17)31(27(22)29)20-8-10-21(11-9-20)32(34)35/h1-12,16,19,25H,13-14,29H2

InChIKey

VRISDGPBHFACNX-UHFFFAOYSA-N

Compound name

2-amino-1-(4-nitrophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-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]+	464.171706	221.7
[M+Na]+	486.153648	228.0
[M-H]-	462.157154	227.3
[M+NH4]+	481.198253	224.0
[M+K]+	502.127588	213.4
[M+H-H2O]+	446.161690	205.6
[M+HCOO]-	508.162631	233.4
[M+CH3COO]-	522.178281	240.3
[M+Na-2H]-	484.139096	222.2
[M]+	463.16388142	209.7
[M]-	463.16497858	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.171706

221.7

[M+Na]+

486.153648

228.0

[M-H]-

462.157154

227.3

[M+NH4]+

481.198253

224.0

[M+K]+

502.127588

213.4

[M+H-H2O]+

446.161690

205.6

[M+HCOO]-

508.162631

233.4

[M+CH3COO]-

522.178281

240.3

[M+Na-2H]-

484.139096

222.2

[M]+

463.16388142

209.7

[M]-

463.16497858

209.7

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

444933-67-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe