CID 3104706

4-(trans-4-butylcyclohexyl)benzoic acid

Structural Information

Molecular Formula
C17H24O2
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)
InChIKey
BFZJIPFMDIHKKI-UHFFFAOYSA-N
Compound name
4-(4-butylcyclohexyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

61
Patents

260.17764 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.184916 163.4
[M+Na]+ 283.166858 167.0
[M-H]- 259.170364 167.5
[M+NH4]+ 278.211463 179.2
[M+K]+ 299.140798 163.1
[M+H-H2O]+ 243.174900 156.2
[M+HCOO]- 305.175841 180.6
[M+CH3COO]- 319.191491 195.9
[M+Na-2H]- 281.152306 163.8
[M]+ 260.17709142 159.7
[M]- 260.17818858 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe