CID 719011

134796-34-2

Structural Information

Molecular Formula
C9H8ClN3S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)Cl
InChI
InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
IPYLPWUQKVUWGY-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

5
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 145.7
[M+Na]+ 248.00196 160.1
[M+NH4]+ 243.04656 154.5
[M+K]+ 263.97590 152.1
[M-H]- 224.00546 148.2
[M+Na-2H]- 245.98741 153.6
[M]+ 225.01219 149.2
[M]- 225.01329 149.2
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