CID 17818960

Tert-butyl n-(3-oxo-3-phenylpropyl)carbamate

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C)(C)OC(=O)NCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-10-9-12(16)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,17)
InChIKey
PGVALDZADVCHBZ-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-oxo-3-phenylpropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

249.13649 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 158.8
[M+Na]+ 272.12571 163.8
[M-H]- 248.12921 162.0
[M+NH4]+ 267.17031 175.7
[M+K]+ 288.09965 162.5
[M+H-H2O]+ 232.13375 152.4
[M+HCOO]- 294.13469 180.4
[M+CH3COO]- 308.15034 195.6
[M+Na-2H]- 270.11116 163.0
[M]+ 249.13594 160.8
[M]- 249.13704 160.8
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