CID 3063748

101564-38-9

Structural Information

Molecular Formula
C23H25ClN2O2
SMILES
C1CC(C(=O)C(C1)N2CCN(CC2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H25ClN2O2/c24-18-11-9-17(10-12-18)22(27)20-7-4-8-21(23(20)28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,9-12,20-21H,4,7-8,13-16H2
InChIKey
BNNFYUHDABYIEI-UHFFFAOYSA-N
Compound name
2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16046 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16774 196.9
[M+Na]+ 419.14968 200.2
[M-H]- 395.15318 204.5
[M+NH4]+ 414.19428 204.5
[M+K]+ 435.12362 193.0
[M+H-H2O]+ 379.15772 184.5
[M+HCOO]- 441.15866 204.3
[M+CH3COO]- 455.17431 203.5
[M+Na-2H]- 417.13513 194.1
[M]+ 396.15991 190.6
[M]- 396.16101 190.6
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.