CID 43988

62270-82-0

Structural Information

Molecular Formula
C23H36ClN3O
SMILES
CCCC(=O)C1(CCN(CC1)CCCN2CCN(CC2)C)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C23H36ClN3O/c1-3-6-22(28)23(20-7-4-8-21(24)19-20)9-13-26(14-10-23)11-5-12-27-17-15-25(2)16-18-27/h4,7-8,19H,3,5-6,9-18H2,1-2H3
InChIKey
GMIULMPFFFFUDD-UHFFFAOYSA-N
Compound name
1-[4-(3-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-4-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.2547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.26198 202.9
[M+Na]+ 428.24392 204.9
[M-H]- 404.24742 205.5
[M+NH4]+ 423.28852 211.5
[M+K]+ 444.21786 198.3
[M+H-H2O]+ 388.25196 190.8
[M+HCOO]- 450.25290 207.5
[M+CH3COO]- 464.26855 223.3
[M+Na-2H]- 426.22937 199.7
[M]+ 405.25415 198.8
[M]- 405.25525 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.