CID 217398

4-heptylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCCCCC1CCC(CC1)C(=O)O
InChI
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h12-13H,2-11H2,1H3,(H,15,16)
InChIKey
JMAUQQIVJIRNDQ-UHFFFAOYSA-N
Compound name
4-heptylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

226.19328 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 157.9
[M+Na]+ 249.18250 160.6
[M-H]- 225.18600 158.4
[M+NH4]+ 244.22710 175.2
[M+K]+ 265.15644 158.1
[M+H-H2O]+ 209.19054 151.8
[M+HCOO]- 271.19148 174.5
[M+CH3COO]- 285.20713 190.1
[M+Na-2H]- 247.16795 158.0
[M]+ 226.19273 155.4
[M]- 226.19383 155.4
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