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]+ 356.085576 178.8
[M+Na]+ 378.067518 185.5
[M-H]- 354.071024 183.8
[M+NH4]+ 373.112123 194.8
[M+K]+ 394.041458 174.8
[M+H-H2O]+ 338.075560 177.1
[M+HCOO]- 400.076501 196.0
[M+CH3COO]- 414.092151 210.9
[M+Na-2H]- 376.052966 181.4
[M]+ 355.07775142 198.9
[M]- 355.07884858 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.