CID 13799628

95629-02-0

Structural Information

Molecular Formula
C8H12BrNO3
SMILES
CCOC(=O)N1CCC(=O)C(C1)Br
InChI
InChI=1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-7(11)6(9)5-10/h6H,2-5H2,1H3
InChIKey
DVJZXYGZKFZHQX-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

249.00006 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.00734 144.6
[M+Na]+ 271.98928 154.7
[M-H]- 247.99278 149.1
[M+NH4]+ 267.03388 164.3
[M+K]+ 287.96322 145.1
[M+H-H2O]+ 231.99732 144.3
[M+HCOO]- 293.99826 161.6
[M+CH3COO]- 308.01391 188.4
[M+Na-2H]- 269.97473 149.1
[M]+ 248.99951 161.9
[M]- 249.00061 161.9
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