CID 15471391

(2z)-4-(3,4-dimethoxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C12H12O6
SMILES
COC1=C(C=C(C=C1)/C(=C/C(=O)C(=O)O)/O)OC
InChI
InChI=1S/C12H12O6/c1-17-10-4-3-7(5-11(10)18-2)8(13)6-9(14)12(15)16/h3-6,13H,1-2H3,(H,15,16)/b8-6-
InChIKey
HNOKCMOZLWJHMR-VURMDHGXSA-N
Compound name
(Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.06339 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 151.5
[M+Na]+ 275.05261 158.3
[M-H]- 251.05611 152.7
[M+NH4]+ 270.09721 167.0
[M+K]+ 291.02655 157.1
[M+H-H2O]+ 235.06065 145.6
[M+HCOO]- 297.06159 171.0
[M+CH3COO]- 311.07724 189.7
[M+Na-2H]- 273.03806 152.4
[M]+ 252.06284 154.2
[M]- 252.06394 154.2
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

No patent data available for this compound.