CID 217397

4-(2-methylpentyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCC(C)CC1CCC(CC1)C(=O)O
InChI
InChI=1S/C13H24O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKey
QRURFLWNAVNGOS-UHFFFAOYSA-N
Compound name
4-(2-methylpentyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 153.4
[M+Na]+ 235.166848 156.3
[M-H]- 211.170354 154.2
[M+NH4]+ 230.211453 171.3
[M+K]+ 251.140788 154.6
[M+H-H2O]+ 195.174890 147.7
[M+HCOO]- 257.175831 169.4
[M+CH3COO]- 271.191481 187.9
[M+Na-2H]- 233.152296 152.8
[M]+ 212.17708142 149.9
[M]- 212.17817858 149.9
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

patents stripe