CID 732060

261928-97-6

Structural Information

Molecular Formula
C9H8Cl2N4S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NNC(=N2)N)Cl
InChI
InChI=1S/C9H8Cl2N4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKey
QBRKGCKKPOXXRO-UHFFFAOYSA-N
Compound name
3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

273.98468 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.99196 154.3
[M+Na]+ 296.97390 165.8
[M-H]- 272.97740 155.7
[M+NH4]+ 292.01850 169.5
[M+K]+ 312.94784 158.2
[M+H-H2O]+ 256.98194 147.6
[M+HCOO]- 318.98288 161.2
[M+CH3COO]- 332.99853 165.5
[M+Na-2H]- 294.95935 154.7
[M]+ 273.98413 156.4
[M]- 273.98523 156.4
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