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
2
Annotation Hits

1
References

73
Patents

158.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 133.4
[M+Na]+ 181.083518 139.9
[M-H]- 157.087024 132.6
[M+NH4]+ 176.128123 153.8
[M+K]+ 197.057458 140.3
[M+H-H2O]+ 141.091560 129.8
[M+HCOO]- 203.092501 151.8
[M+CH3COO]- 217.108151 176.9
[M+Na-2H]- 179.068966 136.2
[M]+ 158.09375142 134.1
[M]- 158.09484858 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