PubChemLite - 444932-20-1 (C27H20Br2N4O)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=C(C=C3)Br)C#N)N)C4=NC=C(C=C4)Br)C5=CC=CC=C5

InChI

InChI=1S/C27H20Br2N4O/c28-19-8-6-17(7-9-19)25-21(14-30)27(31)33(24-11-10-20(29)15-32-24)22-12-18(13-23(34)26(22)25)16-4-2-1-3-5-16/h1-11,15,18,25H,12-13,31H2

InChIKey

VNAAXGXMJDZRSM-UHFFFAOYSA-N

Compound name

2-amino-4-(4-bromophenyl)-1-(5-bromopyridin-2-yl)-5-oxo-7-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]+	575.00765	205.2
[M+Na]+	596.98959	214.7
[M-H]-	572.99309	210.8
[M+NH4]+	592.03419	211.3
[M+K]+	612.96353	196.0
[M+H-H2O]+	556.99763	202.9
[M+HCOO]-	618.99857	215.1
[M+CH3COO]-	633.01422	211.5
[M+Na-2H]-	594.97504	204.8
[M]+	573.99982	227.2
[M]-	574.00092	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.00765

205.2

[M+Na]+

596.98959

214.7

[M-H]-

572.99309

210.8

[M+NH4]+

592.03419

211.3

[M+K]+

612.96353

196.0

[M+H-H2O]+

556.99763

202.9

[M+HCOO]-

618.99857

215.1

[M+CH3COO]-

633.01422

211.5

[M+Na-2H]-

594.97504

204.8

[M]+

573.99982

227.2

[M]-

574.00092

227.2

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

444932-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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