CID 115353609

Methyl 3-methyl-2,4-dioxohexanoate

Structural Information

Molecular Formula
C8H12O4
SMILES
CCC(=O)C(C)C(=O)C(=O)OC
InChI
InChI=1S/C8H12O4/c1-4-6(9)5(2)7(10)8(11)12-3/h5H,4H2,1-3H3
InChIKey
YCXXUHBTNQZQHD-UHFFFAOYSA-N
Compound name
methyl 3-methyl-2,4-dioxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.0
[M+Na]+ 195.06278 141.5
[M-H]- 171.06628 135.4
[M+NH4]+ 190.10738 155.2
[M+K]+ 211.03672 142.7
[M+H-H2O]+ 155.07082 130.4
[M+HCOO]- 217.07176 155.9
[M+CH3COO]- 231.08741 181.3
[M+Na-2H]- 193.04823 136.4
[M]+ 172.07301 138.2
[M]- 172.07411 138.2
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