CID 12150600

Methyl 5-methyl-2,4-dioxohexanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

172.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.0
[M+Na]+ 195.062778 141.5
[M-H]- 171.066284 135.4
[M+NH4]+ 190.107383 155.2
[M+K]+ 211.036718 142.7
[M+H-H2O]+ 155.070820 130.4
[M+HCOO]- 217.071761 155.9
[M+CH3COO]- 231.087411 181.3
[M+Na-2H]- 193.048226 136.4
[M]+ 172.07301142 138.2
[M]- 172.07410858 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