CID 3037944

4413-40-5

Structural Information

Molecular Formula
C9H8Cl2N4OS
SMILES
C1=CC(=C(C=C1Cl)Cl)OCC2=NNC(=S)N2N
InChI
InChI=1S/C9H8Cl2N4OS/c10-5-1-2-7(6(11)3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17)
InChIKey
QESGKBGZPADFHW-UHFFFAOYSA-N
Compound name
4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.97958 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98686 160.7
[M+Na]+ 312.96880 174.4
[M+NH4]+ 308.01340 167.9
[M+K]+ 328.94274 167.3
[M-H]- 288.97230 162.4
[M+Na-2H]- 310.95425 166.3
[M]+ 289.97903 163.9
[M]- 289.98013 163.9
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

No patent data available for this compound.