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	144.5
[M+Na]+	246.04717	156.6
[M-H]-	222.05067	147.3
[M+NH4]+	241.09177	162.0
[M+K]+	262.02111	152.1
[M+H-H2O]+	206.05521	136.0
[M+HCOO]-	268.05615	161.1
[M+CH3COO]-	282.07180	157.7
[M+Na-2H]-	244.03262	145.8
[M]+	223.05740	147.1
[M]-	223.05850	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe