CID 2770986

121625-80-7

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)O

InChI

InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)

InChIKey

AUDCUKXUYOTTBM-UHFFFAOYSA-N

Compound name

3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 222.0892 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]+	223.09648	146.6
[M+Na]+	245.07842	157.3
[M+NH4]+	240.12302	155.3
[M+K]+	261.05236	153.2
[M-H]-	221.08192	148.0
[M+Na-2H]-	243.06387	149.7
[M]+	222.08865	148.4
[M]-	222.08975	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.