CID 3629131

4-oxo-4-(2-oxocyclohexyl)butyric acid

Structural Information

Molecular Formula
C10H14O4
SMILES
C1CCC(=O)C(C1)C(=O)CCC(=O)O
InChI
InChI=1S/C10H14O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h7H,1-6H2,(H,13,14)
InChIKey
VIMBGBOPFXUTIT-UHFFFAOYSA-N
Compound name
4-oxo-4-(2-oxocyclohexyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

198.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 142.2
[M+Na]+ 221.078418 146.8
[M-H]- 197.081924 143.5
[M+NH4]+ 216.123023 160.2
[M+K]+ 237.052358 145.6
[M+H-H2O]+ 181.086460 136.7
[M+HCOO]- 243.087401 160.0
[M+CH3COO]- 257.103051 181.3
[M+Na-2H]- 219.063866 143.4
[M]+ 198.08865142 139.1
[M]- 198.08974858 139.1
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