CID 3104716

4-(trans-4-amylcyclohexyl)benzoic acid

Structural Information

Molecular Formula
C18H26O2
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H,19,20)
InChIKey
YXKKMVGGPRVHIL-UHFFFAOYSA-N
Compound name
4-(4-pentylcyclohexyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

458
Patents

274.19327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 168.0
[M+Na]+ 297.18249 171.1
[M-H]- 273.18599 171.9
[M+NH4]+ 292.22709 183.2
[M+K]+ 313.15643 167.0
[M+H-H2O]+ 257.19053 160.5
[M+HCOO]- 319.19147 184.8
[M+CH3COO]- 333.20712 198.9
[M+Na-2H]- 295.16794 167.8
[M]+ 274.19272 164.6
[M]- 274.19382 164.6
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

patents stripe