CID 11230079

Tert-butyl n-(2-oxo-2-phenylethyl)carbamate

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)(C)OC(=O)NCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-9-11(15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChIKey
ODIKTWMCZYPCKQ-UHFFFAOYSA-N
Compound name
tert-butyl N-phenacylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

235.12085 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.1
[M+Na]+ 258.11007 159.6
[M-H]- 234.11357 157.5
[M+NH4]+ 253.15467 171.6
[M+K]+ 274.08401 158.5
[M+H-H2O]+ 218.11811 147.9
[M+HCOO]- 280.11905 176.0
[M+CH3COO]- 294.13470 192.6
[M+Na-2H]- 256.09552 158.9
[M]+ 235.12030 155.7
[M]- 235.12140 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe