CID 43119062

1-(2h-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CCC(CC1)(C2=CC3=C(C=C2)OCO3)C(=O)O
InChI
InChI=1S/C14H16O4/c15-13(16)14(6-2-1-3-7-14)10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,1-3,6-7,9H2,(H,15,16)
InChIKey
XWEGPKFJPHBDIF-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 154.8
[M+Na]+ 271.09408 165.5
[M+NH4]+ 266.13868 164.5
[M+K]+ 287.06802 160.7
[M-H]- 247.09758 160.1
[M+Na-2H]- 269.07953 159.9
[M]+ 248.10431 157.9
[M]- 248.10541 157.9
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.