CID 6308452

2-oxo-5-methyl-muconate

Structural Information

Molecular Formula
C7H8O5
SMILES
CC(/C=C/C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2+
InChIKey
OQBDUIUEEGGDSS-NSCUHMNNSA-N
Compound name
(E)-2-methyl-5-oxohex-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

172.03717 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04445 133.4
[M+Na]+ 195.02639 139.5
[M-H]- 171.02989 131.0
[M+NH4]+ 190.07099 151.8
[M+K]+ 211.00033 139.1
[M+H-H2O]+ 155.03443 129.0
[M+HCOO]- 217.03537 151.9
[M+CH3COO]- 231.05102 174.4
[M+Na-2H]- 193.01184 134.1
[M]+ 172.03662 133.0
[M]- 172.03772 133.0
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

No patent data available for this compound.