CID 3046533

1-pentanone, 1-(4-(3-chlorophenyl)-1-(3-(1-piperidinyl)propyl)-4-piperidinyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H37ClN2O
SMILES
CCCCC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C24H37ClN2O/c1-2-3-11-23(28)24(21-9-7-10-22(25)20-21)12-18-27(19-13-24)17-8-16-26-14-5-4-6-15-26/h7,9-10,20H,2-6,8,11-19H2,1H3
InChIKey
SUSISYJIFHVMBA-UHFFFAOYSA-N
Compound name
1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.25943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26671 203.6
[M+Na]+ 427.24865 204.2
[M-H]- 403.25215 207.0
[M+NH4]+ 422.29325 213.2
[M+K]+ 443.22259 197.4
[M+H-H2O]+ 387.25669 192.0
[M+HCOO]- 449.25763 209.2
[M+CH3COO]- 463.27328 222.4
[M+Na-2H]- 425.23410 200.3
[M]+ 404.25888 198.9
[M]- 404.25998 198.9
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.