CID 23362669

3-pentyloctanoic acid

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCC(CCCCC)CC(=O)O
InChI
InChI=1S/C13H26O2/c1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h12H,3-11H2,1-2H3,(H,14,15)
InChIKey
WWMSFXCFODNXQS-UHFFFAOYSA-N
Compound name
3-pentyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

214.19328 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 155.4
[M+Na]+ 237.18250 163.4
[M+NH4]+ 232.22710 161.6
[M+K]+ 253.15644 157.7
[M-H]- 213.18600 153.5
[M+Na-2H]- 235.16795 156.3
[M]+ 214.19273 155.6
[M]- 214.19383 155.6
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

patents stripe