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]+ 239.05502 148.0
[M+Na]+ 261.03696 154.8
[M-H]- 237.04046 147.9
[M+NH4]+ 256.08156 163.4
[M+K]+ 277.01090 153.0
[M+H-H2O]+ 221.04500 142.5
[M+HCOO]- 283.04594 166.2
[M+CH3COO]- 297.06159 183.8
[M+Na-2H]- 259.02241 148.8
[M]+ 238.04719 148.3
[M]- 238.04829 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.