CID 1419507

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

Structural Information

Molecular Formula

C₂₁H₁₇BrN₄OS

SMILES

COC1=CC=CC(=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4

InChI

InChI=1S/C21H17BrN4OS/c1-27-19-6-2-4-15(12-19)14-28-21-25-24-20(16-5-3-11-23-13-16)26(21)18-9-7-17(22)8-10-18/h2-13H,14H2,1H3

InChIKey

JJYDEDZLMOLEMZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 452.03064 Da
Monoisotopic Mass: 4.7
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]+	453.037916	187.6
[M+Na]+	475.019858	200.8
[M-H]-	451.023364	198.5
[M+NH4]+	470.064463	198.0
[M+K]+	490.993798	186.7
[M+H-H2O]+	435.027900	184.7
[M+HCOO]-	497.028841	201.7
[M+CH3COO]-	511.044491	199.5
[M+Na-2H]-	473.005306	190.3
[M]+	452.03009142	210.2
[M]-	452.03118858	210.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.