CID 23498411

13-cyclohexyltridecanoic acid

Structural Information

Molecular Formula
C19H36O2
SMILES
C1CCC(CC1)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)
InChIKey
JBTBXKNLITZKLW-UHFFFAOYSA-N
Compound name
13-cyclohexyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

296.27155 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.27883 180.9
[M+Na]+ 319.26077 180.4
[M-H]- 295.26427 179.9
[M+NH4]+ 314.30537 195.0
[M+K]+ 335.23471 176.6
[M+H-H2O]+ 279.26881 173.5
[M+HCOO]- 341.26975 195.8
[M+CH3COO]- 355.28540 203.9
[M+Na-2H]- 317.24622 178.9
[M]+ 296.27100 179.7
[M]- 296.27210 179.7
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