CID 86533

17263-59-1

Structural Information

Molecular Formula
C20H16N8O6S2
SMILES
C1=CC(=C(C=C1NC2=NC=NC=N2)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC=NC=N4)S(=O)(=O)O
InChI
InChI=1S/C20H16N8O6S2/c29-35(30,31)17-7-15(27-19-23-9-21-10-24-19)5-3-13(17)1-2-14-4-6-16(8-18(14)36(32,33)34)28-20-25-11-22-12-26-20/h1-12H,(H,29,30,31)(H,32,33,34)(H,21,23,24,27)(H,22,25,26,28)
InChIKey
KRMMOHWZHDVMBQ-UHFFFAOYSA-N
Compound name
2-[2-[2-sulfo-4-(1,3,5-triazin-2-ylamino)phenyl]ethenyl]-5-(1,3,5-triazin-2-ylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

396
Patents

528.0634 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.07068 208.3
[M+Na]+ 551.05262 220.2
[M+NH4]+ 546.09722 209.0
[M+K]+ 567.02656 214.3
[M-H]- 527.05612 210.3
[M+Na-2H]- 549.03807 217.6
[M]+ 528.06285 211.0
[M]- 528.06395 211.0
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

patents stripe