CID 3088010

116850-65-8

Structural Information

Molecular Formula

C₁₁H₁₂FN₃OS

SMILES

CCS(=O)C1=NN=C(N1C)C2=CC=CC=C2F

InChI

InChI=1S/C11H12FN3OS/c1-3-17(16)11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3

InChIKey

MTPOCJZXHNQTCO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.06851 Da
Monoisotopic Mass: 0.9
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]+	254.07579	152.3
[M+Na]+	276.05773	163.6
[M-H]-	252.06123	155.1
[M+NH4]+	271.10233	168.4
[M+K]+	292.03167	159.2
[M+H-H2O]+	236.06577	143.6
[M+HCOO]-	298.06671	167.9
[M+CH3COO]-	312.08236	193.0
[M+Na-2H]-	274.04318	152.1
[M]+	253.06796	155.3
[M]-	253.06906	155.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.