CID 595601

20895-43-6

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC1=CC2=C(C=C1C)OCC2=O

InChI

InChI=1S/C10H10O2/c1-6-3-8-9(11)5-12-10(8)4-7(6)2/h3-4H,5H2,1-2H3

InChIKey

REHZNVNCNPKREF-UHFFFAOYSA-N

Compound name

5,6-dimethyl-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 162.06808 Da
Monoisotopic Mass: 2.2
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]+	163.07536	129.8
[M+Na]+	185.05730	140.4
[M-H]-	161.06080	136.0
[M+NH4]+	180.10190	153.0
[M+K]+	201.03124	139.2
[M+H-H2O]+	145.06534	125.5
[M+HCOO]-	207.06628	153.1
[M+CH3COO]-	221.08193	178.6
[M+Na-2H]-	183.04275	136.3
[M]+	162.06753	132.2
[M]-	162.06863	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe