CID 11723625

Dtxsid201021546

Structural Information

Molecular Formula
C9H9Cl2N5O2S
SMILES
CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NC(=NN2)N)Cl
InChI
InChI=1S/C9H9Cl2N5O2S/c1-4-2-3-5(10)7(6(4)11)16-19(17,18)9-13-8(12)14-15-9/h2-3,16H,1H3,(H3,12,13,14,15)
InChIKey
JSWPGCUMLYJXKD-UHFFFAOYSA-N
Compound name
3-amino-N-(2,6-dichloro-3-methylphenyl)-1H-1,2,4-triazole-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

30
Patents

320.9854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.99268 167.6
[M+Na]+ 343.97462 179.1
[M-H]- 319.97812 169.9
[M+NH4]+ 339.01922 180.5
[M+K]+ 359.94856 171.8
[M+H-H2O]+ 303.98266 161.2
[M+HCOO]- 365.98360 174.5
[M+CH3COO]- 379.99925 201.7
[M+Na-2H]- 341.96007 168.9
[M]+ 320.98485 170.1
[M]- 320.98595 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe