CID 82987

33508-55-3

Structural Information

Molecular Formula
C20H14Cl2N6O6S2
SMILES
CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C20H14Cl2N6O6S2/c1-10-7-11(23-20-25-18(21)24-19(22)26-20)5-6-15(10)28-27-12-8-14-13(17(9-12)36(32,33)34)3-2-4-16(14)35(29,30)31/h2-9H,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)
InChIKey
FFUPTYQEWMUQFD-UHFFFAOYSA-N
Compound name
3-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1730
Patents

567.9793 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.98658 224.9
[M+Na]+ 590.96852 238.3
[M+NH4]+ 586.01312 228.3
[M+K]+ 606.94246 229.3
[M-H]- 566.97202 228.3
[M+Na-2H]- 588.95397 232.4
[M]+ 567.97875 229.0
[M]- 567.97985 229.0
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