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: 578
Patents: 207.08954 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.096816	144.9
[M+Na]+	230.078758	150.8
[M-H]-	206.082264	148.1
[M+NH4]+	225.123363	163.2
[M+K]+	246.052698	149.2
[M+H-H2O]+	190.086800	138.1
[M+HCOO]-	252.087741	169.9
[M+CH3COO]-	266.103391	186.0
[M+Na-2H]-	228.064206	151.1
[M]+	207.08899142	146.8
[M]-	207.09008858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe