CID 85289687

Ethyl n-(4-bromo-3-oxo-1-phenylbutan-2-yl)carbamate

Structural Information

Molecular Formula
C13H16BrNO3
SMILES
CCOC(=O)NC(CC1=CC=CC=C1)C(=O)CBr
InChI
InChI=1S/C13H16BrNO3/c1-2-18-13(17)15-11(12(16)9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,17)
InChIKey
PWMOVBGWHOEIOS-UHFFFAOYSA-N
Compound name
ethyl N-(4-bromo-3-oxo-1-phenylbutan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.03137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.03865 165.0
[M+Na]+ 336.02059 172.5
[M-H]- 312.02409 170.2
[M+NH4]+ 331.06519 182.4
[M+K]+ 351.99453 161.9
[M+H-H2O]+ 296.02863 163.2
[M+HCOO]- 358.02957 184.6
[M+CH3COO]- 372.04522 202.9
[M+Na-2H]- 334.00604 168.4
[M]+ 313.03082 184.6
[M]- 313.03192 184.6
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.