CID 266435

16078-73-2

Structural Information

Molecular Formula
C17H12N4O5S
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)NC(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C17H12N4O5S/c22-16-15-14(11-18-20(15)12-7-3-1-4-8-12)19-17(23)21(16)26-27(24,25)13-9-5-2-6-10-13/h1-11H,(H,19,23)
InChIKey
GANIRCGXISYRSI-UHFFFAOYSA-N
Compound name
(5,7-dioxo-1-phenyl-4H-pyrazolo[4,3-d]pyrimidin-6-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.05283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06011 187.6
[M+Na]+ 407.04205 200.3
[M-H]- 383.04555 194.0
[M+NH4]+ 402.08665 196.2
[M+K]+ 423.01599 193.5
[M+H-H2O]+ 367.05009 178.4
[M+HCOO]- 429.05103 202.4
[M+CH3COO]- 443.06668 198.0
[M+Na-2H]- 405.02750 192.8
[M]+ 384.05228 193.5
[M]- 384.05338 193.5
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.