CID 5273664

Akos000217765

Structural Information

Molecular Formula

C₁₀H₈N₄S

SMILES

C1=CC(=CC(=C1)C#N)CSC2=NC=NN2

InChI

InChI=1S/C10H8N4S/c11-5-8-2-1-3-9(4-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)

InChIKey

UDWCKSSTLCUHHJ-UHFFFAOYSA-N

Compound name

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.04697 Da
Monoisotopic Mass: 2.0
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]+	217.05425	147.0
[M+Na]+	239.03619	158.2
[M-H]-	215.03969	147.8
[M+NH4]+	234.08079	161.3
[M+K]+	255.01013	153.0
[M+H-H2O]+	199.04423	131.9
[M+HCOO]-	261.04517	159.6
[M+CH3COO]-	275.06082	157.3
[M+Na-2H]-	237.02164	149.5
[M]+	216.04642	142.4
[M]-	216.04752	142.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.