CID 42242

57257-41-7

Structural Information

Molecular Formula
C28H29ClFNO2
SMILES
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=C(C=C3)Cl)O)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C28H29ClFNO2/c29-25-12-10-23(11-13-25)28(33,22-5-2-1-3-6-22)24-16-19-31(20-17-24)18-4-7-27(32)21-8-14-26(30)15-9-21/h1-3,5-6,8-15,24,33H,4,7,16-20H2
InChIKey
AGCUYDQYLMVIBC-UHFFFAOYSA-N
Compound name
4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

465.18707 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.19435 214.0
[M+Na]+ 488.17629 217.1
[M-H]- 464.17979 220.5
[M+NH4]+ 483.22089 219.6
[M+K]+ 504.15023 208.3
[M+H-H2O]+ 448.18433 201.5
[M+HCOO]- 510.18527 221.0
[M+CH3COO]- 524.20092 230.8
[M+Na-2H]- 486.16174 212.4
[M]+ 465.18652 210.3
[M]- 465.18762 210.3
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

patents stripe