CID 10398106

Benzyl (3-oxopropyl)carbamate

Structural Information

Molecular Formula
C11H13NO3
SMILES
C1=CC=C(C=C1)COC(=O)NCCC=O
InChI
InChI=1S/C11H13NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2,(H,12,14)
InChIKey
PQMOZOQTXKMYSK-UHFFFAOYSA-N
Compound name
benzyl N-(3-oxopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

583
Patents

207.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 144.9
[M+Na]+ 230.07876 150.8
[M-H]- 206.08226 148.1
[M+NH4]+ 225.12336 163.2
[M+K]+ 246.05270 149.2
[M+H-H2O]+ 190.08680 138.1
[M+HCOO]- 252.08774 169.9
[M+CH3COO]- 266.10339 186.0
[M+Na-2H]- 228.06421 151.1
[M]+ 207.08899 146.8
[M]- 207.09009 146.8
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