CID 34364

Ifc-45

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O

SMILES

CN(C)CCCN1C2=C(C=C(C=C2)Cl)C(=O)C3=C1N=CC=C3

InChI

InChI=1S/C17H18ClN3O/c1-20(2)9-4-10-21-15-7-6-12(18)11-14(15)16(22)13-5-3-8-19-17(13)21/h3,5-8,11H,4,9-10H2,1-2H3

InChIKey

DZXCWDAAGKRZPA-UHFFFAOYSA-N

Compound name

7-chloro-10-[3-(dimethylamino)propyl]benzo[b][1,8]naphthyridin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 315.11383 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	316.12111	171.9
[M+Na]+	338.10305	183.4
[M-H]-	314.10655	176.3
[M+NH4]+	333.14765	187.6
[M+K]+	354.07699	177.2
[M+H-H2O]+	298.11109	163.0
[M+HCOO]-	360.11203	189.2
[M+CH3COO]-	374.12768	183.8
[M+Na-2H]-	336.08850	179.4
[M]+	315.11328	179.4
[M]-	315.11438	179.4

Literature stripe

literature stripe

Patent stripe

patents stripe