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

9
Patents

198.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 142.2
[M+Na]+ 221.07842 146.8
[M-H]- 197.08192 143.5
[M+NH4]+ 216.12302 160.2
[M+K]+ 237.05236 145.6
[M+H-H2O]+ 181.08646 136.7
[M+HCOO]- 243.08740 160.0
[M+CH3COO]- 257.10305 181.3
[M+Na-2H]- 219.06387 143.4
[M]+ 198.08865 139.1
[M]- 198.08975 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