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 158.0
[M+Na]+ 312.96880 170.3
[M-H]- 288.97230 159.8
[M+NH4]+ 308.01340 172.7
[M+K]+ 328.94274 162.6
[M+H-H2O]+ 272.97684 151.5
[M+HCOO]- 334.97778 165.1
[M+CH3COO]- 348.99343 169.3
[M+Na-2H]- 310.95425 157.7
[M]+ 289.97903 161.1
[M]- 289.98013 161.1
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

No patent data available for this compound.