CID 15955894

Chembl1276103

Structural Information

Molecular Formula
C11H10O6
SMILES
COC(=O)C(=O)/C=C(/C1=CC(=C(C=C1)O)O)\O
InChI
InChI=1S/C11H10O6/c1-17-11(16)10(15)5-8(13)6-2-3-7(12)9(14)4-6/h2-5,12-14H,1H3/b8-5-
InChIKey
NJFNUEASOUNLOF-YVMONPNESA-N
Compound name
methyl (Z)-4-(3,4-dihydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

238.04774 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.055016 148.0
[M+Na]+ 261.036958 154.8
[M-H]- 237.040464 147.9
[M+NH4]+ 256.081563 163.4
[M+K]+ 277.010898 153.0
[M+H-H2O]+ 221.045000 142.5
[M+HCOO]- 283.045941 166.2
[M+CH3COO]- 297.061591 183.8
[M+Na-2H]- 259.022406 148.8
[M]+ 238.04719142 148.3
[M]- 238.04828858 148.3
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.