CID 5459844

3,5-dioxohexanoic acid

Structural Information

Molecular Formula
C6H8O4
SMILES
CC(=O)CC(=O)CC(=O)O
InChI
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
ILJSQTXMGCGYMG-UHFFFAOYSA-N
Compound name
3,5-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

74183
Patents

144.04225 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 126.8
[M+Na]+ 167.031468 133.8
[M-H]- 143.034974 125.9
[M+NH4]+ 162.076073 147.3
[M+K]+ 183.005408 134.1
[M+H-H2O]+ 127.039510 122.5
[M+HCOO]- 189.040451 147.7
[M+CH3COO]- 203.056101 172.4
[M+Na-2H]- 165.016916 129.8
[M]+ 144.04170142 128.0
[M]- 144.04279858 128.0
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