CID 135850435

Einecs 268-656-2

Structural Information

Molecular Formula
C20H14ClN7O11S2
SMILES
COC1=NC(=NC(=N1)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)[N+](=O)[O-])O)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H14ClN7O11S2/c1-39-20-24-18(21)23-19(25-20)22-12-7-10(40(33,34)35)4-8-5-14(41(36,37)38)16(17(30)15(8)12)27-26-11-6-9(28(31)32)2-3-13(11)29/h2-7,29-30H,1H3,(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChIKey
PKXDKGFTSJAWST-UHFFFAOYSA-N
Compound name
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.9881 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.99538 200.2
[M+Na]+ 649.97732 206.5
[M+NH4]+ 645.02192 204.2
[M+K]+ 665.95126 206.0
[M-H]- 625.98082 197.8
[M+Na-2H]- 647.96277 223.7
[M]+ 626.98755 201.9
[M]- 626.98865 201.9
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.