CID 13539869

2-ethyl-3-oxohexanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCC(=O)C(CC)C(=O)O
InChI
InChI=1S/C8H14O3/c1-3-5-7(9)6(4-2)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey
DKHKWOWKZHBBGV-UHFFFAOYSA-N
Compound name
2-ethyl-3-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

428
Patents

158.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 135.2
[M+Na]+ 181.083518 141.1
[M-H]- 157.087024 134.0
[M+NH4]+ 176.128123 155.3
[M+K]+ 197.057458 141.1
[M+H-H2O]+ 141.091560 130.7
[M+HCOO]- 203.092501 155.1
[M+CH3COO]- 217.108151 177.2
[M+Na-2H]- 179.068966 137.0
[M]+ 158.09375142 136.4
[M]- 158.09484858 136.4
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