CID 3041941

2-butyl-3-propylhexanoic acid

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCC(C(CCC)CCC)C(=O)O
InChI
InChI=1S/C13H26O2/c1-4-7-10-12(13(14)15)11(8-5-2)9-6-3/h11-12H,4-10H2,1-3H3,(H,14,15)
InChIKey
UKSCXYUSABTDEV-UHFFFAOYSA-N
Compound name
2-butyl-3-propylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.19328 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 157.5
[M+Na]+ 237.18250 161.0
[M-H]- 213.18600 155.3
[M+NH4]+ 232.22710 175.5
[M+K]+ 253.15644 159.8
[M+H-H2O]+ 197.19054 152.1
[M+HCOO]- 259.19148 175.2
[M+CH3COO]- 273.20713 191.2
[M+Na-2H]- 235.16795 156.5
[M]+ 214.19273 159.7
[M]- 214.19383 159.7
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

No patent data available for this compound.