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

430
Patents

274.19327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 168.0
[M+Na]+ 297.182488 171.1
[M-H]- 273.185994 171.9
[M+NH4]+ 292.227093 183.2
[M+K]+ 313.156428 167.0
[M+H-H2O]+ 257.190530 160.5
[M+HCOO]- 319.191471 184.8
[M+CH3COO]- 333.207121 198.9
[M+Na-2H]- 295.167936 167.8
[M]+ 274.19272142 164.6
[M]- 274.19381858 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