CID 2760252

3-oxocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H10O3
SMILES
C1CC(CC(=O)C1)C(=O)O
InChI
InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChIKey
WATQNARHYZXAGY-UHFFFAOYSA-N
Compound name
3-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

408
Patents

142.06299 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.07027 127.2
[M+Na]+ 165.05221 133.1
[M-H]- 141.05571 129.1
[M+NH4]+ 160.09681 147.8
[M+K]+ 181.02615 132.3
[M+H-H2O]+ 125.06025 122.4
[M+HCOO]- 187.06119 146.6
[M+CH3COO]- 201.07684 170.0
[M+Na-2H]- 163.03766 131.1
[M]+ 142.06244 122.9
[M]- 142.06354 122.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe