PubChemLite - 444926-33-4 (C29H23BrN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)Br)C(=O)CC(C3)C5=CC=CC=C5

InChI

InChI=1S/C29H23BrN4O3/c1-17-7-12-22(34(36)37)15-24(17)33-25-13-20(18-5-3-2-4-6-18)14-26(35)28(25)27(23(16-31)29(33)32)19-8-10-21(30)11-9-19/h2-12,15,20,27H,13-14,32H2,1H3

InChIKey

DWMOHTHGNNSHCO-UHFFFAOYSA-N

Compound name

2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-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]+	555.10262	238.8
[M+Na]+	577.08456	247.6
[M-H]-	553.08806	246.6
[M+NH4]+	572.12916	243.3
[M+K]+	593.05850	227.3
[M+H-H2O]+	537.09260	229.5
[M+HCOO]-	599.09354	251.0
[M+CH3COO]-	613.10919	250.1
[M+Na-2H]-	575.07001	236.9
[M]+	554.09479	245.1
[M]-	554.09589	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.10262

238.8

[M+Na]+

577.08456

247.6

[M-H]-

553.08806

246.6

[M+NH4]+

572.12916

243.3

[M+K]+

593.05850

227.3

[M+H-H2O]+

537.09260

229.5

[M+HCOO]-

599.09354

251.0

[M+CH3COO]-

613.10919

250.1

[M+Na-2H]-

575.07001

236.9

[M]+

554.09479

245.1

[M]-

554.09589

245.1

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

444926-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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