CID 135755629

Einecs 277-870-5

Structural Information

Molecular Formula
C20H14Cl2N6O8S2
SMILES
COC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O
InChI
InChI=1S/C20H14Cl2N6O8S2/c1-36-11-4-2-10(3-5-11)27-28-16-14(38(33,34)35)7-9-6-12(37(30,31)32)8-13(15(9)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)
InChIKey
UVEDMCMMLDILTG-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.9692 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.97648 229.8
[M+Na]+ 622.95842 241.9
[M+NH4]+ 618.00302 231.8
[M+K]+ 638.93236 234.6
[M-H]- 598.96192 232.0
[M+Na-2H]- 620.94387 236.0
[M]+ 599.96865 233.2
[M]- 599.96975 233.2
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.