CID 59610197

Tert-butyl n-[2-(4-bromophenyl)-2-oxoethyl]carbamate

Structural Information

Molecular Formula
C13H16BrNO3
SMILES
CC(C)(C)OC(=O)NCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKey
CYXGIBANCUCMNL-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

313.03137 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.038646 164.1
[M+Na]+ 336.020588 173.2
[M-H]- 312.024094 170.0
[M+NH4]+ 331.065193 182.1
[M+K]+ 351.994528 162.7
[M+H-H2O]+ 296.028630 163.1
[M+HCOO]- 358.029571 183.2
[M+CH3COO]- 372.045221 202.9
[M+Na-2H]- 334.006036 168.9
[M]+ 313.03082142 184.2
[M]- 313.03191858 184.2
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