CID 3087998

116850-50-1

Structural Information

Molecular Formula

C₁₀H₁₀FN₃S

SMILES

CN1C(=NN=C1SC)C2=CC=CC=C2F

InChI

InChI=1S/C10H10FN3S/c1-14-9(12-13-10(14)15-2)7-5-3-4-6-8(7)11/h3-6H,1-2H3

InChIKey

UJWIBWHLVITCSR-UHFFFAOYSA-N

Compound name

3-(2-fluorophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 223.05795 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.06523	147.9
[M+Na]+	246.04717	161.5
[M+NH4]+	241.09177	155.8
[M+K]+	262.02111	154.3
[M-H]-	222.05067	149.4
[M+Na-2H]-	244.03262	154.7
[M]+	223.05740	150.7
[M]-	223.05850	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe