CID 3015183

5,5-dimethylhexanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)(C)CCCC(=O)O
InChI
InChI=1S/C8H16O2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKey
VBHRLSQLJDHSCO-UHFFFAOYSA-N
Compound name
5,5-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1685
Patents

144.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.3
[M+Na]+ 167.10426 139.9
[M-H]- 143.10776 132.3
[M+NH4]+ 162.14886 154.4
[M+K]+ 183.07820 139.5
[M+H-H2O]+ 127.11230 129.5
[M+HCOO]- 189.11324 153.1
[M+CH3COO]- 203.12889 174.0
[M+Na-2H]- 165.08971 138.3
[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

literature stripe

Patent stripe

patents stripe