CID 3067243

80937-25-3

Structural Information

Molecular Formula
C12H14O6
SMILES
COC1=C(C=C(C=C1)C(=O)CC(C(=O)O)O)OC
InChI
InChI=1S/C12H14O6/c1-17-10-4-3-7(5-11(10)18-2)8(13)6-9(14)12(15)16/h3-5,9,14H,6H2,1-2H3,(H,15,16)
InChIKey
TVDDGJGRFUWERP-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

254.07904 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.086316 152.8
[M+Na]+ 277.068258 159.2
[M-H]- 253.071764 153.9
[M+NH4]+ 272.112863 168.2
[M+K]+ 293.042198 158.6
[M+H-H2O]+ 237.076300 146.8
[M+HCOO]- 299.077241 172.0
[M+CH3COO]- 313.092891 191.1
[M+Na-2H]- 275.053706 153.6
[M]+ 254.07849142 156.2
[M]- 254.07958858 156.2
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