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

122
Patents

144.11504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 132.6
[M+Na]+ 167.104258 139.0
[M-H]- 143.107764 131.7
[M+NH4]+ 162.148863 153.7
[M+K]+ 183.078198 139.0
[M+H-H2O]+ 127.112300 129.0
[M+HCOO]- 189.113241 151.5
[M+CH3COO]- 203.128891 175.6
[M+Na-2H]- 165.089706 136.4
[M]+ 144.11449142 133.2
[M]- 144.11558858 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