CID 12425333

3,3,4-trimethylpentanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)C(C)(C)CC(=O)O
InChI
InChI=1S/C8H16O2/c1-6(2)8(3,4)5-7(9)10/h6H,5H2,1-4H3,(H,9,10)
InChIKey
HDVLUJUXSWZYQA-UHFFFAOYSA-N
Compound name
3,3,4-trimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

144.11504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 132.6
[M+Na]+ 167.10426 139.0
[M-H]- 143.10776 131.7
[M+NH4]+ 162.14886 153.7
[M+K]+ 183.07820 139.0
[M+H-H2O]+ 127.11230 129.0
[M+HCOO]- 189.11324 151.5
[M+CH3COO]- 203.12889 175.6
[M+Na-2H]- 165.08971 136.4
[M]+ 144.11449 133.2
[M]- 144.11559 133.2
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