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

145
Patents

226.19328 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 157.9
[M+Na]+ 249.182498 160.6
[M-H]- 225.186004 158.4
[M+NH4]+ 244.227103 175.2
[M+K]+ 265.156438 158.1
[M+H-H2O]+ 209.190540 151.8
[M+HCOO]- 271.191481 174.5
[M+CH3COO]- 285.207131 190.1
[M+Na-2H]- 247.167946 158.0
[M]+ 226.19273142 155.4
[M]- 226.19382858 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