CID 3013951

2,2,4-trimethylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

492
Patents

144.11504 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe