CID 706537

92179-44-7

Structural Information

Molecular Formula
C9H8ClN3S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NN2)Cl
InChI
InChI=1S/C9H8ClN3S/c10-8-4-2-1-3-7(8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
VFVGHCLXBZSMAE-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

225.01274 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02002 143.9
[M+Na]+ 248.00196 154.6
[M-H]- 224.00546 145.9
[M+NH4]+ 243.04656 160.8
[M+K]+ 263.97590 148.6
[M+H-H2O]+ 208.01000 136.5
[M+HCOO]- 270.01094 155.6
[M+CH3COO]- 284.02659 156.2
[M+Na-2H]- 245.98741 146.7
[M]+ 225.01219 146.1
[M]- 225.01329 146.1
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.