CID 71359694

7-(2-octylcyclopropyl)heptanoic acid

Structural Information

Molecular Formula
C18H34O2
SMILES
CCCCCCCCC1CC1CCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKey
FSTZKYGQVCLPSX-UHFFFAOYSA-N
Compound name
7-(2-octylcyclopropyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

282.2559 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.26318 172.0
[M+Na]+ 305.24512 176.9
[M-H]- 281.24862 173.7
[M+NH4]+ 300.28972 183.0
[M+K]+ 321.21906 172.1
[M+H-H2O]+ 265.25316 165.0
[M+HCOO]- 327.25410 190.6
[M+CH3COO]- 341.26975 206.3
[M+Na-2H]- 303.23057 171.4
[M]+ 282.25535 179.0
[M]- 282.25645 179.0
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