CID 719014

3-[(4-fluorobenzyl)sulfanyl]-4h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8FN3S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)F
InChI
InChI=1S/C9H8FN3S/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
XLRSDRUBTQOPEY-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

209.0423 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04958 139.8
[M+Na]+ 232.03152 150.1
[M-H]- 208.03502 140.6
[M+NH4]+ 227.07612 156.5
[M+K]+ 248.00546 145.0
[M+H-H2O]+ 192.03956 131.2
[M+HCOO]- 254.04050 155.4
[M+CH3COO]- 268.05615 152.1
[M+Na-2H]- 230.01697 142.7
[M]+ 209.04175 139.4
[M]- 209.04285 139.4
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

No patent data available for this compound.