CID 95306

2,4,4-trimethylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

420
Patents

144.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 132.8
[M+Na]+ 167.104258 139.2
[M-H]- 143.107764 131.9
[M+NH4]+ 162.148863 153.9
[M+K]+ 183.078198 139.3
[M+H-H2O]+ 127.112300 129.2
[M+HCOO]- 189.113241 151.7
[M+CH3COO]- 203.128891 174.9
[M+Na-2H]- 165.089706 136.6
[M]+ 144.11449142 133.3
[M]- 144.11558858 133.3
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