CID 130563

3,4-dhpml

Structural Information

Molecular Formula
C10H7NO4
SMILES
C1=CC(=C(C=C1N2C(=O)C=CC2=O)O)O
InChI
InChI=1S/C10H7NO4/c12-7-2-1-6(5-8(7)13)11-9(14)3-4-10(11)15/h1-5,12-13H
InChIKey
POKCOZFAKCBKCD-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

205.0375 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04478 139.0
[M+Na]+ 228.02672 149.4
[M-H]- 204.03022 143.1
[M+NH4]+ 223.07132 157.5
[M+K]+ 244.00066 146.0
[M+H-H2O]+ 188.03476 133.0
[M+HCOO]- 250.03570 161.0
[M+CH3COO]- 264.05135 179.2
[M+Na-2H]- 226.01217 142.2
[M]+ 205.03695 138.8
[M]- 205.03805 138.8
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