CID 215690

36068-72-1

Structural Information

Molecular Formula

C₂₁H₂₇N₃O

SMILES

CC1=CC2=C(C=C1)N=C3CCCCCC3=C2C(=O)N4CCN(CC4)C

InChI

InChI=1S/C21H27N3O/c1-15-8-9-19-17(14-15)20(16-6-4-3-5-7-18(16)22-19)21(25)24-12-10-23(2)11-13-24/h8-9,14H,3-7,10-13H2,1-2H3

InChIKey

XKLDYSDGQKJTIK-UHFFFAOYSA-N

Compound name

(4-methylpiperazin-1-yl)-(2-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.21542 Da
Monoisotopic Mass: 3.6
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]+	338.222696	183.7
[M+Na]+	360.204638	188.1
[M-H]-	336.208144	187.8
[M+NH4]+	355.249243	194.3
[M+K]+	376.178578	185.9
[M+H-H2O]+	320.212680	173.0
[M+HCOO]-	382.213621	193.3
[M+CH3COO]-	396.229271	191.0
[M+Na-2H]-	358.190086	184.6
[M]+	337.21487142	175.8
[M]-	337.21596858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.