CID 28783

Stauffer r 12466

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

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

InChI

InChI=1S/C12H16N2O3/c1-3-5-11(15)14-9-6-4-7-10(8-9)17-12(16)13-2/h4,6-8H,3,5H2,1-2H3,(H,13,16)(H,14,15)

InChIKey

GHLKYRZGJLDUAG-UHFFFAOYSA-N

Compound name

[3-(butanoylamino)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 236.11609 Da
Monoisotopic Mass: 1.7
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]+	237.123366	153.7
[M+Na]+	259.105308	159.1
[M-H]-	235.108814	157.2
[M+NH4]+	254.149913	170.9
[M+K]+	275.079248	157.9
[M+H-H2O]+	219.113350	146.6
[M+HCOO]-	281.114291	178.5
[M+CH3COO]-	295.129941	195.6
[M+Na-2H]-	257.090756	157.7
[M]+	236.11554142	155.0
[M]-	236.11663858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe