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

literature stripe

Patent stripe

patents stripe