CID 39177

2,4-dimethylhexanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(C)CC(C)C(=O)O
InChI
InChI=1S/C8H16O2/c1-4-6(2)5-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKey
GMWSHXONQKXRHS-UHFFFAOYSA-N
Compound name
2,4-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

425
Patents

144.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 134.0
[M+Na]+ 167.10426 139.7
[M-H]- 143.10776 132.8
[M+NH4]+ 162.14886 154.8
[M+K]+ 183.07820 139.7
[M+H-H2O]+ 127.11230 129.7
[M+HCOO]- 189.11324 153.4
[M+CH3COO]- 203.12889 176.2
[M+Na-2H]- 165.08971 135.8
[M]+ 144.11449 134.4
[M]- 144.11559 134.4
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.