CID 6437344

Einecs 225-493-1

Structural Information

Molecular Formula
C24H17Cl2N7O8S2
SMILES
C1=CC(=CC=C1NCC2=NC(=NC(=N2)Cl)Cl)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H17Cl2N7O8S2/c25-23-28-22(29-24(26)30-23)13-27-16-6-8-17(9-7-16)31-32-18-5-3-14(20(11-18)42(36,37)38)1-2-15-4-10-19(33(34)35)12-21(15)43(39,40)41/h1-12,27H,13H2,(H,36,37,38)(H,39,40,41)/b2-1+,32-31?
InChIKey
MUBJAVMBRZLRST-WMVRFGQPSA-N
Compound name
5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]phenyl]diazenyl]-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.9957 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.002976 238.4
[M+Na]+ 687.984918 241.3
[M-H]- 663.988424 246.2
[M+NH4]+ 683.029523 233.4
[M+K]+ 703.958858 230.3
[M+H-H2O]+ 647.992960 232.0
[M+HCOO]- 709.993901 240.5
[M+CH3COO]- 724.009551 257.6
[M+Na-2H]- 685.970366 249.4
[M]+ 664.99515142 242.6
[M]- 664.99624858 242.6
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.