CID 56203

Benzenepropanol, methylcarbamate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CNC(=O)OCCCC1=CC=CC=C1

InChI

InChI=1S/C11H15NO2/c1-12-11(13)14-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)

InChIKey

WKXXZMRDOKUKHG-UHFFFAOYSA-N

Compound name

3-phenylpropyl N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 193.11028 Da
Monoisotopic Mass: 2.4
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]+	194.117556	143.3
[M+Na]+	216.099498	149.1
[M-H]-	192.103004	146.6
[M+NH4]+	211.144103	162.4
[M+K]+	232.073438	147.6
[M+H-H2O]+	176.107540	136.8
[M+HCOO]-	238.108481	168.0
[M+CH3COO]-	252.124131	184.8
[M+Na-2H]-	214.084946	149.5
[M]+	193.10973142	144.6
[M]-	193.11082858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe