CID 107368

5089-16-7

Structural Information

Molecular Formula
C19H12Cl4N8O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C19H12Cl4N8O7S2/c1-7-15(16(32)31(30-7)12-5-10(21)14(6-9(12)20)40(36,37)38)29-28-11-4-8(2-3-13(11)39(33,34)35)24-19-26-17(22)25-18(23)27-19/h2-6,15H,1H3,(H,33,34,35)(H,36,37,38)(H,24,25,26,27)
InChIKey
QPCPIIGOLKCZPP-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1213
Patents

667.90247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.90975 245.8
[M+Na]+ 690.89169 257.3
[M+NH4]+ 685.93629 246.6
[M+K]+ 706.86563 251.0
[M-H]- 666.89519 247.3
[M+Na-2H]- 688.87714 249.8
[M]+ 667.90192 249.1
[M]- 667.90302 249.1
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.