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]+ 363.21978 191.8
[M+Na]+ 385.20172 193.9
[M-H]- 361.20522 196.0
[M+NH4]+ 380.24632 201.6
[M+K]+ 401.17566 187.4
[M+H-H2O]+ 345.20976 180.9
[M+HCOO]- 407.21070 198.4
[M+CH3COO]- 421.22635 214.7
[M+Na-2H]- 383.18717 188.4
[M]+ 362.21195 186.2
[M]- 362.21305 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.