CID 11246827

Chembl234206

Structural Information

Molecular Formula
C19H19BrClNO2
SMILES
C1CN(CCC1=O)CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11H,7-10,12-13H2
InChIKey
IRHTWLKWBXJAQQ-UHFFFAOYSA-N
Compound name
1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

407.02878 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03606 186.4
[M+Na]+ 430.01800 196.3
[M-H]- 406.02150 196.1
[M+NH4]+ 425.06260 200.4
[M+K]+ 445.99194 182.5
[M+H-H2O]+ 390.02604 184.0
[M+HCOO]- 452.02698 198.6
[M+CH3COO]- 466.04263 216.0
[M+Na-2H]- 428.00345 188.8
[M]+ 407.02823 205.2
[M]- 407.02933 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe