CID 295625

Nsc165196

Structural Information

Molecular Formula
C14H16O4
SMILES
COC(=O)C1(CC(=O)CCC1C2=CC=CC=C2)O
InChI
InChI=1S/C14H16O4/c1-18-13(16)14(17)9-11(15)7-8-12(14)10-5-3-2-4-6-10/h2-6,12,17H,7-9H2,1H3
InChIKey
NOBNPZRLLMXMLS-UHFFFAOYSA-N
Compound name
methyl 1-hydroxy-5-oxo-2-phenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 154.7
[M+Na]+ 271.09408 160.8
[M-H]- 247.09758 159.9
[M+NH4]+ 266.13868 173.0
[M+K]+ 287.06802 158.6
[M+H-H2O]+ 231.10212 148.5
[M+HCOO]- 293.10306 173.6
[M+CH3COO]- 307.11871 189.2
[M+Na-2H]- 269.07953 158.1
[M]+ 248.10431 152.5
[M]- 248.10541 152.5
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.