CID 6383348

Mono-methyl 2-methylmuconate

Structural Information

Molecular Formula
C8H10O4
SMILES
C/C(=C\C=C\C(=O)O)/C(=O)OC
InChI
InChI=1S/C8H10O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3-5H,1-2H3,(H,9,10)/b5-3+,6-4+
InChIKey
QLLXAUQRZSMUJB-GGWOSOGESA-N
Compound name
(2E,4E)-6-methoxy-5-methyl-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 135.1
[M+Na]+ 193.047118 141.8
[M-H]- 169.050624 134.1
[M+NH4]+ 188.091723 154.7
[M+K]+ 209.021058 141.0
[M+H-H2O]+ 153.055160 130.6
[M+HCOO]- 215.056101 155.6
[M+CH3COO]- 229.071751 175.5
[M+Na-2H]- 191.032566 137.1
[M]+ 170.05735142 136.1
[M]- 170.05844858 136.1
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