CID 174980

72214-19-8

Structural Information

Molecular Formula
C23H21Cl3N8O9S2
SMILES
CCOCCOC1=NC(=NC(=N1)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl)C)Cl
InChI
InChI=1S/C23H21Cl3N8O9S2/c1-3-42-6-7-43-23-29-21(26)28-22(30-23)27-12-4-5-17(44(36,37)38)15(8-12)31-32-19-11(2)33-34(20(19)35)16-9-14(25)18(10-13(16)24)45(39,40)41/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,27,28,29,30)
InChIKey
QGBAWNYMRHAPEL-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(2-ethoxyethoxy)-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

0
Patents

721.99384 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.00112 255.7
[M+Na]+ 744.98306 265.7
[M+NH4]+ 740.02766 255.0
[M+K]+ 760.95700 260.8
[M-H]- 720.98656 256.9
[M+Na-2H]- 742.96851 259.6
[M]+ 721.99329 258.4
[M]- 721.99439 258.4
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.