CID 84715780

Benzyl 4-bromo-5-oxoazepane-1-carboxylate

Structural Information

Molecular Formula
C14H16BrNO3
SMILES
C1CN(CCC(=O)C1Br)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H16BrNO3/c15-12-6-8-16(9-7-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKey
RORBKABBFUNMTN-UHFFFAOYSA-N
Compound name
benzyl 4-bromo-5-oxoazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03137 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03865 160.7
[M+Na]+ 348.02059 167.6
[M-H]- 324.02409 168.6
[M+NH4]+ 343.06519 176.0
[M+K]+ 363.99453 161.9
[M+H-H2O]+ 308.02863 159.6
[M+HCOO]- 370.02957 176.8
[M+CH3COO]- 384.04522 201.9
[M+Na-2H]- 346.00604 164.2
[M]+ 325.03082 173.8
[M]- 325.03192 173.8
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.