CID 22407002

3-bromo-4-oxo-piperidine-1-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C13H14BrNO3
SMILES
C1CN(CC(C1=O)Br)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H14BrNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
HIJNDCHNTWYMKT-UHFFFAOYSA-N
Compound name
benzyl 3-bromo-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

311.01572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02300 161.2
[M+Na]+ 334.00494 170.1
[M-H]- 310.00844 168.4
[M+NH4]+ 329.04954 178.1
[M+K]+ 349.97888 159.5
[M+H-H2O]+ 294.01298 159.7
[M+HCOO]- 356.01392 178.1
[M+CH3COO]- 370.02957 198.4
[M+Na-2H]- 331.99039 165.3
[M]+ 311.01517 177.9
[M]- 311.01627 177.9
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