CID 6885

Phthalide

Structural Information

Molecular Formula

C₈H₆O₂

SMILES

C1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

InChIKey

WNZQDUSMALZDQF-UHFFFAOYSA-N

Compound name

3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 291
References: 68001
Patents: 134.03677 Da
Monoisotopic Mass: 0.8
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]+	135.044046	121.1
[M+Na]+	157.025988	130.7
[M-H]-	133.029494	126.8
[M+NH4]+	152.070593	144.8
[M+K]+	172.999928	130.0
[M+H-H2O]+	117.034030	116.6
[M+HCOO]-	179.034971	145.1
[M+CH3COO]-	193.050621	170.3
[M+Na-2H]-	155.011436	130.0
[M]+	134.03622142	122.0
[M]-	134.03731858	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe