CID 61590

Ethyl 2,4-dioxohexanoate

Structural Information

Molecular Formula
C8H12O4
SMILES
CCC(=O)CC(=O)C(=O)OCC
InChI
InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
InChIKey
JGFBKJBAYISHAG-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxohexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

380
Patents

172.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.4
[M+Na]+ 195.062778 142.1
[M-H]- 171.066284 135.7
[M+NH4]+ 190.107383 155.6
[M+K]+ 211.036718 142.8
[M+H-H2O]+ 155.070820 130.6
[M+HCOO]- 217.071761 157.2
[M+CH3COO]- 231.087411 180.3
[M+Na-2H]- 193.048226 137.9
[M]+ 172.07301142 139.2
[M]- 172.07410858 139.2
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