CID 13389371

65456-67-9

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

CC1=C(CCCC1=O)C(=O)O

InChI

InChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H2,1H3,(H,10,11)

InChIKey

KUWAUXQEPROIHD-UHFFFAOYSA-N

Compound name

2-methyl-3-oxocyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.06299 Da
Monoisotopic Mass: 0.5
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]+	155.07027	130.7
[M+Na]+	177.05221	141.6
[M+NH4]+	172.09681	138.2
[M+K]+	193.02615	137.0
[M-H]-	153.05571	131.1
[M+Na-2H]-	175.03766	134.9
[M]+	154.06244	132.0
[M]-	154.06354	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe