CID 136086289

Einecs 303-151-3

Structural Information

Molecular Formula
C27H20ClN7O12S4
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H20ClN7O12S4/c1-2-48(37,38)16-9-7-15(8-10-16)29-26-31-25(28)32-27(33-26)30-19-13-17(49(39,40)41)11-14-12-21(51(45,46)47)23(24(36)22(14)19)35-34-18-5-3-4-6-20(18)50(42,43)44/h2-13,36H,1H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)
InChIKey
MJXWRPGIOWAGEL-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.9741 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.98138 236.2
[M+Na]+ 819.96332 250.4
[M-H]- 795.96682 236.5
[M+NH4]+ 815.00792 241.9
[M+K]+ 835.93726 233.6
[M+H-H2O]+ 779.97136 223.0
[M+HCOO]- 841.97230 243.5
[M+CH3COO]- 855.98795 246.9
[M+Na-2H]- 817.94877 252.4
[M]+ 796.97355 272.3
[M]- 796.97465 272.3
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.