CID 22609943

1-methyl-4-oxocyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1(CCC(=O)CC1)C(=O)O

InChI

InChI=1S/C8H12O3/c1-8(7(10)11)4-2-6(9)3-5-8/h2-5H2,1H3,(H,10,11)

InChIKey

YRFRXDSPVDAITF-UHFFFAOYSA-N

Compound name

1-methyl-4-oxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 156.07864 Da
Monoisotopic Mass: 0.3
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]+	157.08592	133.2
[M+Na]+	179.06786	143.0
[M+NH4]+	174.11246	142.2
[M+K]+	195.04180	136.7
[M-H]-	155.07136	133.4
[M+Na-2H]-	177.05331	138.3
[M]+	156.07809	134.5
[M]-	156.07919	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe