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]+ 249.112136 154.7
[M+Na]+ 271.094078 160.8
[M-H]- 247.097584 159.9
[M+NH4]+ 266.138683 173.0
[M+K]+ 287.068018 158.6
[M+H-H2O]+ 231.102120 148.5
[M+HCOO]- 293.103061 173.6
[M+CH3COO]- 307.118711 189.2
[M+Na-2H]- 269.079526 158.1
[M]+ 248.10431142 152.5
[M]- 248.10540858 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.