CID 85685917

2-octylcyclopropanepentanoic acid

Structural Information

Molecular Formula
C16H30O2
SMILES
CCCCCCCCC1CC1CCCCC(=O)O
InChI
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-14-13-15(14)11-8-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)
InChIKey
YPMKDOYCNARBES-UHFFFAOYSA-N
Compound name
5-(2-octylcyclopropyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.22458 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 163.7
[M+Na]+ 277.21380 169.4
[M-H]- 253.21730 165.8
[M+NH4]+ 272.25840 175.8
[M+K]+ 293.18774 165.1
[M+H-H2O]+ 237.22184 157.0
[M+HCOO]- 299.22278 183.0
[M+CH3COO]- 313.23843 200.6
[M+Na-2H]- 275.19925 164.1
[M]+ 254.22403 170.0
[M]- 254.22513 170.0
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

No patent data available for this compound.