CID 487783

4938-06-1

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1C2=C(C(=CC=C2)OC)C(=O)O1

InChI

InChI=1S/C10H10O3/c1-6-7-4-3-5-8(12-2)9(7)10(11)13-6/h3-6H,1-2H3

InChIKey

KWGYZSKPRDPPNX-UHFFFAOYSA-N

Compound name

7-methoxy-3-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.06299 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]+	179.070266	132.9
[M+Na]+	201.052208	143.4
[M-H]-	177.055714	139.0
[M+NH4]+	196.096813	155.3
[M+K]+	217.026148	142.7
[M+H-H2O]+	161.060250	128.4
[M+HCOO]-	223.061191	156.4
[M+CH3COO]-	237.076841	180.7
[M+Na-2H]-	199.037656	139.5
[M]+	178.06244142	136.8
[M]-	178.06353858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe