CID 17997260

101567-36-6

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1CC(CCC1=O)C(=O)O

InChI

InChI=1S/C8H12O3/c1-5-4-6(8(10)11)2-3-7(5)9/h5-6H,2-4H2,1H3,(H,10,11)

InChIKey

XXRPOQQKFJTUQF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 156.07864 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]+	157.08592	132.3
[M+Na]+	179.06786	142.3
[M+NH4]+	174.11246	139.8
[M+K]+	195.04180	137.9
[M-H]-	155.07136	132.6
[M+Na-2H]-	177.05331	135.6
[M]+	156.07809	133.4
[M]-	156.07919	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe