CID 538280

Methyl 4,6-dioxoheptanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

172.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.4
[M+Na]+ 195.06278 142.1
[M-H]- 171.06628 135.7
[M+NH4]+ 190.10738 155.6
[M+K]+ 211.03672 142.8
[M+H-H2O]+ 155.07082 130.6
[M+HCOO]- 217.07176 157.2
[M+CH3COO]- 231.08741 180.3
[M+Na-2H]- 193.04823 137.9
[M]+ 172.07301 139.2
[M]- 172.07411 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