CID 265565

40338-52-1

Structural Information

Molecular Formula
C13H9N3O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=C(NC2=O)N=CC=C3
InChI
InChI=1S/C13H9N3O5S/c17-12-10-7-4-8-14-11(10)15-13(18)16(12)21-22(19,20)9-5-2-1-3-6-9/h1-8H,(H,14,15,18)
InChIKey
SAXMZEHOQCLGOC-UHFFFAOYSA-N
Compound name
(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0263 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03358 168.4
[M+Na]+ 342.01552 179.9
[M-H]- 318.01902 171.8
[M+NH4]+ 337.06012 179.2
[M+K]+ 357.98946 174.2
[M+H-H2O]+ 302.02356 159.8
[M+HCOO]- 364.02450 182.4
[M+CH3COO]- 378.04015 198.2
[M+Na-2H]- 340.00097 176.0
[M]+ 319.02575 172.5
[M]- 319.02685 172.5
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.