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]+ 279.122696 161.0
[M+Na]+ 301.104638 167.4
[M-H]- 277.108144 166.3
[M+NH4]+ 296.149243 178.2
[M+K]+ 317.078578 165.8
[M+H-H2O]+ 261.112680 154.7
[M+HCOO]- 323.113621 179.7
[M+CH3COO]- 337.129271 195.6
[M+Na-2H]- 299.090086 163.4
[M]+ 278.11487142 161.1
[M]- 278.11596858 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.