CID 510785

Benzenebutanoic acid, 3,5-dihydroxy-a,g-dioxo-

Structural Information

Molecular Formula
C10H8O6
SMILES
C1=C(C=C(C=C1O)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H8O6/c11-6-1-5(2-7(12)3-6)8(13)4-9(14)10(15)16/h1-3,11-12H,4H2,(H,15,16)
InChIKey
KTJJKEVNCWHBKU-UHFFFAOYSA-N
Compound name
4-(3,5-dihydroxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.03209 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03937 142.8
[M+Na]+ 247.02131 149.9
[M-H]- 223.02481 142.9
[M+NH4]+ 242.06591 158.6
[M+K]+ 262.99525 148.3
[M+H-H2O]+ 207.02935 137.5
[M+HCOO]- 269.03029 161.4
[M+CH3COO]- 283.04594 182.1
[M+Na-2H]- 245.00676 144.1
[M]+ 224.03154 142.9
[M]- 224.03264 142.9
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.