CID 98882

4-pentylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCC1CCC(CC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKey
RVLAXPQGTRTHEV-UHFFFAOYSA-N
Compound name
4-pentylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1151
Patents

198.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 148.8
[M+Na]+ 221.15121 152.3
[M-H]- 197.15471 149.7
[M+NH4]+ 216.19581 167.3
[M+K]+ 237.12515 150.3
[M+H-H2O]+ 181.15925 143.1
[M+HCOO]- 243.16019 166.1
[M+CH3COO]- 257.17584 184.0
[M+Na-2H]- 219.13666 150.0
[M]+ 198.16144 145.5
[M]- 198.16254 145.5
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