CID 3088000

116850-53-4

Structural Information

Molecular Formula

C₁₀H₁₀FN₃OS

SMILES

CN1C(=NN=C1S(=O)C)C2=CC=CC=C2F

InChI

InChI=1S/C10H10FN3OS/c1-14-9(12-13-10(14)16(2)15)7-5-3-4-6-8(7)11/h3-6H,1-2H3

InChIKey

CNROQGMFSMASNW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 239.05286 Da
Monoisotopic Mass: 0.6
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]+	240.06014	147.9
[M+Na]+	262.04208	159.7
[M-H]-	238.04558	150.8
[M+NH4]+	257.08668	164.5
[M+K]+	278.01602	155.5
[M+H-H2O]+	222.05012	139.4
[M+HCOO]-	284.05106	163.8
[M+CH3COO]-	298.06671	190.0
[M+Na-2H]-	260.02753	148.2
[M]+	239.05231	150.6
[M]-	239.05341	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe