CID 12561746

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

Structural Information

Molecular Formula
C8H12O3
SMILES
CC1CC(=O)CCC1C(=O)O
InChI
InChI=1S/C8H12O3/c1-5-4-6(9)2-3-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11)
InChIKey
HUZUVHCSCARZQU-UHFFFAOYSA-N
Compound name
2-methyl-4-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe