CID 1387031

3-(4-(4-bromophenyl)-5-((4-fluorobenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula

C₂₀H₁₄BrFN₄S

SMILES

C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)F

InChI

InChI=1S/C20H14BrFN4S/c21-16-5-9-18(10-6-16)26-19(15-2-1-11-23-12-15)24-25-20(26)27-13-14-3-7-17(22)8-4-14/h1-12H,13H2

InChIKey

MQPBJZNKNOIUDQ-UHFFFAOYSA-N

Compound name

3-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 440.01065 Da
Monoisotopic Mass: 4.8
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]+	441.017926	184.3
[M+Na]+	462.999868	198.3
[M-H]-	439.003374	194.1
[M+NH4]+	458.044473	195.3
[M+K]+	478.973808	183.2
[M+H-H2O]+	423.007910	180.9
[M+HCOO]-	485.008851	197.6
[M+CH3COO]-	499.024501	196.3
[M+Na-2H]-	460.985316	186.7
[M]+	440.01010142	204.6
[M]-	440.01119858	204.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.