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 213.5
[M+Na]+ 698.97598 225.4
[M-H]- 674.97948 209.3
[M+NH4]+ 694.02058 216.8
[M+K]+ 714.94992 209.9
[M+H-H2O]+ 658.98402 198.8
[M+HCOO]- 720.98496 218.9
[M+CH3COO]- 735.00061 264.3
[M+Na-2H]- 696.96143 220.5
[M]+ 675.98621 238.6
[M]- 675.98731 238.6
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.