CID 372281

Nsc647339

Structural Information

Molecular Formula
C15H18O5
SMILES
COC1=CC=C(C=C1)C2CCC(=O)CC2(C(=O)OC)O
InChI
InChI=1S/C15H18O5/c1-19-12-6-3-10(4-7-12)13-8-5-11(16)9-15(13,18)14(17)20-2/h3-4,6-7,13,18H,5,8-9H2,1-2H3
InChIKey
CVGCXQMDFJOUQU-UHFFFAOYSA-N
Compound name
methyl 1-hydroxy-2-(4-methoxyphenyl)-5-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 161.0
[M+Na]+ 301.10464 167.4
[M-H]- 277.10814 166.3
[M+NH4]+ 296.14924 178.2
[M+K]+ 317.07858 165.8
[M+H-H2O]+ 261.11268 154.7
[M+HCOO]- 323.11362 179.7
[M+CH3COO]- 337.12927 195.6
[M+Na-2H]- 299.09009 163.4
[M]+ 278.11487 161.1
[M]- 278.11597 161.1
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

No patent data available for this compound.