PubChemLite - 311797-78-1 (C28H31BrN4O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)Br)N)C#N

InChI

InChI=1S/C28H31BrN4O/c1-5-32(6-2)20-11-7-18(8-12-20)25-22(17-30)27(31)33(21-13-9-19(29)10-14-21)23-15-28(3,4)16-24(34)26(23)25/h7-14,25H,5-6,15-16,31H2,1-4H3

InChIKey

RWBMUUUIKSYBGN-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-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]+	519.17538	222.0
[M+Na]+	541.15732	233.1
[M-H]-	517.16082	229.5
[M+NH4]+	536.20192	231.9
[M+K]+	557.13126	216.7
[M+H-H2O]+	501.16536	210.7
[M+HCOO]-	563.16630	235.2
[M+CH3COO]-	577.18195	229.0
[M+Na-2H]-	539.14277	219.8
[M]+	518.16755	232.1
[M]-	518.16865	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17538

222.0

[M+Na]+

541.15732

233.1

[M-H]-

517.16082

229.5

[M+NH4]+

536.20192

231.9

[M+K]+

557.13126

216.7

[M+H-H2O]+

501.16536

210.7

[M+HCOO]-

563.16630

235.2

[M+CH3COO]-

577.18195

229.0

[M+Na-2H]-

539.14277

219.8

[M]+

518.16755

232.1

[M]-

518.16865

232.1

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

311797-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe