CID 11110630

68709-71-7

Structural Information

Molecular Formula
C15H20BrNO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CBr
InChI
InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKey
CNNTUEOUWGOIHI-LBPRGKRZSA-N
Compound name
tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

341.06265 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06993 174.2
[M+Na]+ 364.05187 181.3
[M-H]- 340.05537 179.4
[M+NH4]+ 359.09647 190.7
[M+K]+ 380.02581 170.8
[M+H-H2O]+ 324.05991 172.7
[M+HCOO]- 386.06085 191.7
[M+CH3COO]- 400.07650 208.2
[M+Na-2H]- 362.03732 177.3
[M]+ 341.06210 193.9
[M]- 341.06320 193.9
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

patents stripe