CID 118704545

1950561-01-9

Structural Information

Molecular Formula

SMILES

C1C2=C(C=CC(=C2)CN)C(=O)O1

InChI

InChI=1S/C9H9NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2

InChIKey

NQXITLCDIWDXFW-UHFFFAOYSA-N

Compound name

5-(aminomethyl)-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 163.06332 Da
Monoisotopic Mass: -0.3
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]+	164.07060	131.3
[M+Na]+	186.05254	143.0
[M+NH4]+	181.09714	140.4
[M+K]+	202.02648	139.2
[M-H]-	162.05604	135.0
[M+Na-2H]-	184.03799	136.1
[M]+	163.06277	133.9
[M]-	163.06387	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.