CID 16769576

54802-31-2

Structural Information

Molecular Formula
C15H20O4
SMILES
COC1=C(C=C(C=C1)C2(CCCCC2)C(=O)O)OC
InChI
InChI=1S/C15H20O4/c1-18-12-7-6-11(10-13(12)19-2)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKey
ILEPVTLKPJQCBX-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 160.3
[M+Na]+ 287.12539 165.6
[M-H]- 263.12889 165.2
[M+NH4]+ 282.16999 177.9
[M+K]+ 303.09933 163.8
[M+H-H2O]+ 247.13343 153.8
[M+HCOO]- 309.13437 178.6
[M+CH3COO]- 323.15002 193.6
[M+Na-2H]- 285.11084 163.1
[M]+ 264.13562 159.2
[M]- 264.13672 159.2
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.