CID 15955890

Chembl1276102

Structural Information

Molecular Formula
C10H8O6
SMILES
C1=CC(=C(C=C1/C(=C/C(=O)C(=O)O)/O)O)O
InChI
InChI=1S/C10H8O6/c11-6-2-1-5(3-8(6)13)7(12)4-9(14)10(15)16/h1-4,11-13H,(H,15,16)/b7-4-
InChIKey
NABPCYMTOAJKBH-DAXSKMNVSA-N
Compound name
(Z)-4-(3,4-dihydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

224.03209 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.039366 144.0
[M+Na]+ 247.021308 150.7
[M-H]- 223.024814 142.7
[M+NH4]+ 242.065913 159.1
[M+K]+ 262.995248 148.3
[M+H-H2O]+ 207.029350 138.8
[M+HCOO]- 269.030291 161.0
[M+CH3COO]- 283.045941 179.2
[M+Na-2H]- 245.006756 144.7
[M]+ 224.03154142 142.1
[M]- 224.03263858 142.1
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.