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

37
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 130.9
[M+Na]+ 179.067858 137.3
[M-H]- 155.071364 133.0
[M+NH4]+ 174.112463 151.2
[M+K]+ 195.041798 136.3
[M+H-H2O]+ 139.075900 126.2
[M+HCOO]- 201.076841 149.9
[M+CH3COO]- 215.092491 174.3
[M+Na-2H]- 177.053306 133.7
[M]+ 156.07809142 127.3
[M]- 156.07918858 127.3
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