CID 170918667

Tert-butyl n-[(2s)-5-bromo-4-oxo-1-phenylpentan-2-yl]carbamate

Structural Information

Molecular Formula
C16H22BrNO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CC(=O)CBr
InChI
InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)18-13(10-14(19)11-17)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKey
PLIIQJPOJQCFNC-ZDUSSCGKSA-N
Compound name
tert-butyl N-[(2S)-5-bromo-4-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.0783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08558 178.8
[M+Na]+ 378.06752 185.5
[M-H]- 354.07102 183.8
[M+NH4]+ 373.11212 194.8
[M+K]+ 394.04146 174.8
[M+H-H2O]+ 338.07556 177.1
[M+HCOO]- 400.07650 196.0
[M+CH3COO]- 414.09215 210.9
[M+Na-2H]- 376.05297 181.4
[M]+ 355.07775 198.9
[M]- 355.07885 198.9
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.