CID 3018054

70950-48-0

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1=CC(=C2CC(=O)OC2=C1C)C

InChI

InChI=1S/C11H12O2/c1-6-4-7(2)9-5-10(12)13-11(9)8(6)3/h4H,5H2,1-3H3

InChIKey

JXXYXRFBCPVYOO-UHFFFAOYSA-N

Compound name

4,6,7-trimethyl-3H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 176.08372 Da
Monoisotopic Mass: 2.4
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]+	177.090996	134.0
[M+Na]+	199.072938	145.1
[M-H]-	175.076444	140.4
[M+NH4]+	194.117543	156.9
[M+K]+	215.046878	143.7
[M+H-H2O]+	159.080980	129.8
[M+HCOO]-	221.081921	156.9
[M+CH3COO]-	235.097571	182.9
[M+Na-2H]-	197.058386	139.3
[M]+	176.08317142	137.2
[M]-	176.08426858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe