CID 170598

41973-82-4

Structural Information

Molecular Formula
C20H17ClN8O11S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C(=C2)S(=O)(=O)O)NC3=NC(=NC(=N3)Cl)OC)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C20H17ClN8O11S3/c1-9-16(17(30)29(28-9)10-3-5-11(6-4-10)41(31,32)33)27-26-13-8-14(42(34,35)36)12(7-15(13)43(37,38)39)22-19-23-18(21)24-20(25-19)40-2/h3-8,16H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25)
InChIKey
HUSJIKQIZAGNCL-UHFFFAOYSA-N
Compound name
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-5-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.98676 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.99404 211.8
[M+Na]+ 698.97598 219.4
[M+NH4]+ 694.02058 215.7
[M+K]+ 714.94992 217.7
[M-H]- 674.97948 209.5
[M+Na-2H]- 696.96143 230.6
[M]+ 675.98621 213.6
[M]- 675.98731 213.6
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.