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]+ 314.038646 165.0
[M+Na]+ 336.020588 172.5
[M-H]- 312.024094 170.2
[M+NH4]+ 331.065193 182.4
[M+K]+ 351.994528 161.9
[M+H-H2O]+ 296.028630 163.2
[M+HCOO]- 358.029571 184.6
[M+CH3COO]- 372.045221 202.9
[M+Na-2H]- 334.006036 168.4
[M]+ 313.03082142 184.6
[M]- 313.03191858 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.