CID 16451543

890646-74-9

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC1=CC2=C(CC(OC2=O)(C)C(=O)O)C=C1

InChI

InChI=1S/C12H12O4/c1-7-3-4-8-6-12(2,11(14)15)16-10(13)9(8)5-7/h3-5H,6H2,1-2H3,(H,14,15)

InChIKey

UMJVJYXBGIYAQJ-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 220.07356 Da
Monoisotopic Mass: 2.0
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]+	221.08084	145.4
[M+Na]+	243.06278	157.9
[M+NH4]+	238.10738	154.4
[M+K]+	259.03672	151.2
[M-H]-	219.06628	147.8
[M+Na-2H]-	241.04823	150.7
[M]+	220.07301	147.9
[M]-	220.07411	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.