CID 87303

3-ketocarbofuran phenol

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1(C(=O)C2=C(O1)C(=CC=C2)O)C

InChI

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

InChIKey

XLZCZWCXCBPEJR-UHFFFAOYSA-N

Compound name

7-hydroxy-2,2-dimethyl-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 23
Patents: 178.06299 Da
Monoisotopic Mass: 1.9
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	132.6
[M+Na]+	201.052208	143.7
[M-H]-	177.055714	137.7
[M+NH4]+	196.096813	156.4
[M+K]+	217.026148	142.2
[M+H-H2O]+	161.060250	129.1
[M+HCOO]-	223.061191	154.6
[M+CH3COO]-	237.076841	177.7
[M+Na-2H]-	199.037656	140.0
[M]+	178.06244142	135.0
[M]-	178.06353858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe