CID 113526

4-(4-methylenecyclohexylmethoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C16H18O4
SMILES
C=C1CCC(CC1)COC(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H18O4/c1-11-2-4-12(5-3-11)10-20-16(19)14-8-6-13(7-9-14)15(17)18/h6-9,12H,1-5,10H2,(H,17,18)
InChIKey
FJWRKFZPEUYKET-UHFFFAOYSA-N
Compound name
4-[(4-methylidenecyclohexyl)methoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.127776 162.2
[M+Na]+ 297.109718 166.4
[M-H]- 273.113224 166.6
[M+NH4]+ 292.154323 177.1
[M+K]+ 313.083658 163.4
[M+H-H2O]+ 257.117760 155.1
[M+HCOO]- 319.118701 179.5
[M+CH3COO]- 333.134351 195.8
[M+Na-2H]- 295.095166 162.1
[M]+ 274.11995142 159.0
[M]- 274.12104858 159.0
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.