CID 3072531

142944-42-1

Structural Information

Molecular Formula

C₂₅H₂₉ClN₄O

SMILES

CN1C2=CC=CC=C2C3=C1C(=O)N(CC3)CCCN4CCN(CC4)C5=CC=CC=C5Cl

InChI

InChI=1S/C25H29ClN4O/c1-27-22-9-4-2-7-19(22)20-11-14-30(25(31)24(20)27)13-6-12-28-15-17-29(18-16-28)23-10-5-3-8-21(23)26/h2-5,7-10H,6,11-18H2,1H3

InChIKey

JOOVLYFORBMAGC-UHFFFAOYSA-N

Compound name

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-3,4-dihydropyrido[3,4-b]indol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 436.203 Da
Monoisotopic Mass: 4.4
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]+	437.210276	211.5
[M+Na]+	459.192218	218.9
[M-H]-	435.195724	216.1
[M+NH4]+	454.236823	219.5
[M+K]+	475.166158	209.2
[M+H-H2O]+	419.200260	197.9
[M+HCOO]-	481.201201	217.4
[M+CH3COO]-	495.216851	217.7
[M+Na-2H]-	457.177666	208.8
[M]+	436.20245142	210.7
[M]-	436.20354858	210.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.