CID 34128

28048-33-1

Structural Information

Molecular Formula
C20H14N4O6S2
SMILES
C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKey
JFVUMQYWYNDZDK-UHFFFAOYSA-N
Compound name
4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

328
References

1169
Patents

470.03546 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.04274 201.6
[M+Na]+ 493.02468 216.5
[M+NH4]+ 488.06928 205.1
[M+K]+ 508.99862 208.6
[M-H]- 469.02818 204.7
[M+Na-2H]- 491.01013 211.8
[M]+ 470.03491 205.5
[M]- 470.03601 205.5
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

patents stripe