CID 105696

Dtxsid50889862

Structural Information

Molecular Formula
C21H24ClN7O9S2
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)OC(C)C)S(=O)(=O)O)C)CS(=O)(=O)O)O
InChI
InChI=1S/C21H24ClN7O9S2/c1-5-29-17(30)13(9-39(32,33)34)11(4)16(18(29)31)28-27-14-8-12(6-7-15(14)40(35,36)37)23-20-24-19(22)25-21(26-20)38-10(2)3/h6-8,10,30H,5,9H2,1-4H3,(H,32,33,34)(H,35,36,37)(H,23,24,25,26)
InChIKey
FPOGDORGESQHFS-UHFFFAOYSA-N
Compound name
4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)pyridin-3-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.07654 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.08382 233.3
[M+Na]+ 640.06576 239.6
[M-H]- 616.06926 237.6
[M+NH4]+ 635.11036 229.7
[M+K]+ 656.03970 234.1
[M+H-H2O]+ 600.07380 224.2
[M+HCOO]- 662.07474 236.1
[M+CH3COO]- 676.09039 262.1
[M+Na-2H]- 638.05121 237.9
[M]+ 617.07599 243.6
[M]- 617.07709 243.6
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.