CID 676234

4-ethyl-5-(4-fluorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C10H10FN3S
SMILES
CCN1C(=NNC1=S)C2=CC=C(C=C2)F
InChI
InChI=1S/C10H10FN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)
InChIKey
GOJHSRQOQIHNJX-UHFFFAOYSA-N
Compound name
4-ethyl-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

41
Patents

223.05795 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06523 148.0
[M+Na]+ 246.04717 161.0
[M+NH4]+ 241.09177 155.3
[M+K]+ 262.02111 154.0
[M-H]- 222.05067 148.7
[M+Na-2H]- 244.03262 154.0
[M]+ 223.05740 150.4
[M]- 223.05850 150.4
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