CID 936742

578004-37-2

Structural Information

Molecular Formula

C₁₄H₁₂FN₃OS

SMILES

CN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CC=CO3

InChI

InChI=1S/C14H12FN3OS/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3

InChIKey

VQHGLKWVUWYMAF-UHFFFAOYSA-N

Compound name

3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.0685 Da
Monoisotopic Mass: 2.6
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]+	290.075776	160.7
[M+Na]+	312.057718	173.7
[M-H]-	288.061224	168.1
[M+NH4]+	307.102323	175.9
[M+K]+	328.031658	169.5
[M+H-H2O]+	272.065760	152.1
[M+HCOO]-	334.066701	179.4
[M+CH3COO]-	348.082351	174.1
[M+Na-2H]-	310.043166	160.8
[M]+	289.06795142	166.6
[M]-	289.06904858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.