CID 16061364

2,4,4-trimethyl-3-oxopentanoate

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(C(=O)C(C)(C)C)C(=O)O
InChI
InChI=1S/C8H14O3/c1-5(7(10)11)6(9)8(2,3)4/h5H,1-4H3,(H,10,11)
InChIKey
NVBMXONDBOFHAJ-UHFFFAOYSA-N
Compound name
2,4,4-trimethyl-3-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

158.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 133.4
[M+Na]+ 181.08352 139.9
[M-H]- 157.08702 132.6
[M+NH4]+ 176.12812 153.8
[M+K]+ 197.05746 140.3
[M+H-H2O]+ 141.09156 129.8
[M+HCOO]- 203.09250 151.8
[M+CH3COO]- 217.10815 176.9
[M+Na-2H]- 179.06897 136.2
[M]+ 158.09375 134.1
[M]- 158.09485 134.1
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