CID 133223

79551-14-7

Structural Information

Molecular Formula
C16H10N4O8S2
SMILES
C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O
InChI
InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)
InChIKey
JADQARCBSBASKV-UHFFFAOYSA-N
Compound name
5-[3-pyridin-2-yl-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

332
Patents

449.99402 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00130 195.8
[M+Na]+ 472.98324 208.4
[M+NH4]+ 468.02784 198.1
[M+K]+ 488.95718 207.3
[M-H]- 448.98674 199.3
[M+Na-2H]- 470.96869 201.8
[M]+ 449.99347 199.3
[M]- 449.99457 199.3
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