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]+ 225.03937 144.0
[M+Na]+ 247.02131 150.7
[M-H]- 223.02481 142.7
[M+NH4]+ 242.06591 159.1
[M+K]+ 262.99525 148.3
[M+H-H2O]+ 207.02935 138.8
[M+HCOO]- 269.03029 161.0
[M+CH3COO]- 283.04594 179.2
[M+Na-2H]- 245.00676 144.7
[M]+ 224.03154 142.1
[M]- 224.03264 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.