CID 11321991

Benzyl (s)-(4-oxobutan-2-yl)carbamate

Structural Information

Molecular Formula
C12H15NO3
SMILES
C[C@@H](CC=O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO3/c1-10(7-8-14)13-12(15)16-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey
GCNIBYAYUBSQCC-JTQLQIEISA-N
Compound name
benzyl N-[(2S)-4-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

221.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.1
[M+Na]+ 244.09442 155.3
[M-H]- 220.09792 153.2
[M+NH4]+ 239.13902 167.8
[M+K]+ 260.06836 154.0
[M+H-H2O]+ 204.10246 143.2
[M+HCOO]- 266.10340 173.8
[M+CH3COO]- 280.11905 189.9
[M+Na-2H]- 242.07987 154.4
[M]+ 221.10465 151.7
[M]- 221.10575 151.7
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