CID 3011691

3,4-bis(3,4-dihydroxyphenyl)pyrrole-2,5-dione

Structural Information

Molecular Formula
C16H11NO6
SMILES
C1=CC(=C(C=C1C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C16H11NO6/c18-9-3-1-7(5-11(9)20)13-14(16(23)17-15(13)22)8-2-4-10(19)12(21)6-8/h1-6,18-21H,(H,17,22,23)
InChIKey
FIQIUQXSGNPKOC-UHFFFAOYSA-N
Compound name
3,4-bis(3,4-dihydroxyphenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

313.05862 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06590 167.7
[M+Na]+ 336.04784 177.2
[M-H]- 312.05134 171.6
[M+NH4]+ 331.09244 179.6
[M+K]+ 352.02178 171.4
[M+H-H2O]+ 296.05588 160.8
[M+HCOO]- 358.05682 184.5
[M+CH3COO]- 372.07247 195.9
[M+Na-2H]- 334.03329 166.8
[M]+ 313.05807 165.7
[M]- 313.05917 165.7
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

patents stripe