CID 172603

4882-79-5

Structural Information

Molecular Formula
C24H17Cl2N7O8S2
SMILES
CN(C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)Cl)Cl
InChI
InChI=1S/C24H17Cl2N7O8S2/c1-32(24-28-22(25)27-23(26)29-24)18-10-7-16(8-11-18)30-31-17-6-4-14(20(12-17)42(36,37)38)2-3-15-5-9-19(33(34)35)13-21(15)43(39,40)41/h2-13H,1H3,(H,36,37,38)(H,39,40,41)
InChIKey
GFVRIVRFXYYBIY-UHFFFAOYSA-N
Compound name
5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

664.9957 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.00298 238.4
[M+Na]+ 687.98492 241.4
[M-H]- 663.98842 247.6
[M+NH4]+ 683.02952 233.9
[M+K]+ 703.95886 231.7
[M+H-H2O]+ 647.99296 231.9
[M+HCOO]- 709.99390 240.9
[M+CH3COO]- 724.00955 260.1
[M+Na-2H]- 685.97037 248.9
[M]+ 664.99515 243.9
[M]- 664.99625 243.9
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

patents stripe