CID 99423

17814-28-7

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CCCCC(=O)NC1=CC(=CC=C1)OC(=O)NC

InChI

InChI=1S/C13H18N2O3/c1-3-4-8-12(16)15-10-6-5-7-11(9-10)18-13(17)14-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,17)(H,15,16)

InChIKey

JRMUCETZFNOFMW-UHFFFAOYSA-N

Compound name

[3-(pentanoylamino)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.13174 Da
Monoisotopic Mass: 2.2
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]+	251.139016	158.3
[M+Na]+	273.120958	163.3
[M-H]-	249.124464	161.6
[M+NH4]+	268.165563	174.9
[M+K]+	289.094898	161.8
[M+H-H2O]+	233.129000	151.0
[M+HCOO]-	295.129941	182.7
[M+CH3COO]-	309.145591	198.6
[M+Na-2H]-	271.106406	161.8
[M]+	250.13119142	159.9
[M]-	250.13228858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe