CID 167117

85946-19-6

Structural Information

Molecular Formula
C19H12Cl2N8O9S2
SMILES
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-12(40(36,37)38)11(7-8)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChIKey
MMAQGROUBPXPLL-UHFFFAOYSA-N
Compound name
4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.9546 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.96188 228.9
[M+Na]+ 652.94382 238.2
[M+NH4]+ 647.98842 228.1
[M+K]+ 668.91776 235.9
[M-H]- 628.94732 229.6
[M+Na-2H]- 650.92927 234.2
[M]+ 629.95405 231.0
[M]- 629.95515 231.0
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.