CID 220013

6-cyclohexylhexanoic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
C1CCC(CC1)CCCCCC(=O)O
InChI
InChI=1S/C12H22O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h11H,1-10H2,(H,13,14)
InChIKey
FIDNHQYXZUPELG-UHFFFAOYSA-N
Compound name
6-cyclohexylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

517
Patents

198.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 149.5
[M+Na]+ 221.151208 152.0
[M-H]- 197.154714 150.0
[M+NH4]+ 216.195813 167.6
[M+K]+ 237.125148 150.0
[M+H-H2O]+ 181.159250 143.5
[M+HCOO]- 243.160191 166.8
[M+CH3COO]- 257.175841 182.9
[M+Na-2H]- 219.136656 151.3
[M]+ 198.16144142 145.8
[M]- 198.16253858 145.8
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