PubChemLite - 311328-60-6 (C24H20ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)CCC3

InChI

InChI=1S/C24H20ClN3O3/c1-13-16(25)4-2-5-17(13)28-18-6-3-7-19(29)23(18)22(15(11-26)24(28)27)14-8-9-20-21(10-14)31-12-30-20/h2,4-5,8-10,22H,3,6-7,12,27H2,1H3

InChIKey

SBKBIMAHZHNSOX-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-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]+	434.12660	209.1
[M+Na]+	456.10854	221.6
[M-H]-	432.11204	216.9
[M+NH4]+	451.15314	217.6
[M+K]+	472.08248	211.7
[M+H-H2O]+	416.11658	193.7
[M+HCOO]-	478.11752	216.1
[M+CH3COO]-	492.13317	216.3
[M+Na-2H]-	454.09399	206.6
[M]+	433.11877	205.1
[M]-	433.11987	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12660

209.1

[M+Na]+

456.10854

221.6

[M-H]-

432.11204

216.9

[M+NH4]+

451.15314

217.6

[M+K]+

472.08248

211.7

[M+H-H2O]+

416.11658

193.7

[M+HCOO]-

478.11752

216.1

[M+CH3COO]-

492.13317

216.3

[M+Na-2H]-

454.09399

206.6

[M]+

433.11877

205.1

[M]-

433.11987

205.1

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

311328-60-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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