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

1
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

patents stripe