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 226.8
[M+Na]+ 652.94382 234.1
[M-H]- 628.94732 234.1
[M+NH4]+ 647.98842 223.7
[M+K]+ 668.91776 229.2
[M+H-H2O]+ 612.95186 219.8
[M+HCOO]- 674.95280 226.0
[M+CH3COO]- 688.96845 256.9
[M+Na-2H]- 650.92927 232.3
[M]+ 629.95405 234.8
[M]- 629.95515 234.8
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.