CID 510877

Chembl16376

Structural Information

Molecular Formula
C10H14O4
SMILES
C1CCC(CC1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H14O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)
InChIKey
ITKAOMDWZVPIFX-UHFFFAOYSA-N
Compound name
4-cyclohexyl-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

198.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 143.0
[M+Na]+ 221.07842 146.4
[M-H]- 197.08192 144.0
[M+NH4]+ 216.12302 160.7
[M+K]+ 237.05236 145.7
[M+H-H2O]+ 181.08646 137.4
[M+HCOO]- 243.08740 159.8
[M+CH3COO]- 257.10305 181.0
[M+Na-2H]- 219.06387 143.6
[M]+ 198.08865 138.9
[M]- 198.08975 138.9
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

No patent data available for this compound.