CID 3088007

116850-62-5

Structural Information

Molecular Formula
C9H8FN3S
SMILES
CSC1=NNC(=N1)C2=CC=C(C=C2)F
InChI
InChI=1S/C9H8FN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKey
XGIQPISRUKLECF-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

209.0423 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04958 140.2
[M+Na]+ 232.03152 151.4
[M-H]- 208.03502 141.4
[M+NH4]+ 227.07612 157.3
[M+K]+ 248.00546 146.3
[M+H-H2O]+ 192.03956 131.9
[M+HCOO]- 254.04050 155.7
[M+CH3COO]- 268.05615 152.8
[M+Na-2H]- 230.01697 142.4
[M]+ 209.04175 140.2
[M]- 209.04285 140.2
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