CID 208687

Cb 814

Structural Information

Molecular Formula
C21H31ClN2O
SMILES
CN1CCN(CC1)C(=O)CCCC2=CC(=C(C=C2)C3CCCCC3)Cl
InChI
InChI=1S/C21H31ClN2O/c1-23-12-14-24(15-13-23)21(25)9-5-6-17-10-11-19(20(22)16-17)18-7-3-2-4-8-18/h10-11,16,18H,2-9,12-15H2,1H3
InChIKey
OONPYRRJACFUHL-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-cyclohexylphenyl)-1-(4-methylpiperazin-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2125 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.219776 191.8
[M+Na]+ 385.201718 193.9
[M-H]- 361.205224 196.0
[M+NH4]+ 380.246323 201.6
[M+K]+ 401.175658 187.4
[M+H-H2O]+ 345.209760 180.9
[M+HCOO]- 407.210701 198.4
[M+CH3COO]- 421.226351 214.7
[M+Na-2H]- 383.187166 188.4
[M]+ 362.21195142 186.2
[M]- 362.21304858 186.2
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.