CID 487108

2-hydroxy-3-(4-pyrimidin-2-ylsulfonylanilino)naphthalene-1,4-dione

Structural Information

Molecular Formula
C20H13N3O5S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)NC3=CC=C(C=C3)S(=O)(=O)C4=NC=CC=N4)O
InChI
InChI=1S/C20H13N3O5S/c24-17-14-4-1-2-5-15(14)18(25)19(26)16(17)23-12-6-8-13(9-7-12)29(27,28)20-21-10-3-11-22-20/h1-11,23-24H
InChIKey
NJRQMWVCRYTBKT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(4-pyrimidin-2-ylsulfonylanilino)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06488 193.0
[M+Na]+ 430.04682 202.1
[M-H]- 406.05032 200.2
[M+NH4]+ 425.09142 200.7
[M+K]+ 446.02076 195.5
[M+H-H2O]+ 390.05486 182.9
[M+HCOO]- 452.05580 206.6
[M+CH3COO]- 466.07145 201.9
[M+Na-2H]- 428.03227 198.7
[M]+ 407.05705 195.0
[M]- 407.05815 195.0
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.