CID 823751

27106-16-7

Structural Information

Molecular Formula

C₁₂H₉N₃OS

SMILES

C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CO3

InChI

InChI=1S/C12H9N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,17)

InChIKey

CNWLGJLWFORSRE-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 243.04663 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]+	244.05391	149.8
[M+Na]+	266.03585	162.7
[M-H]-	242.03935	157.3
[M+NH4]+	261.08045	166.0
[M+K]+	282.00979	158.0
[M+H-H2O]+	226.04389	142.7
[M+HCOO]-	288.04483	168.9
[M+CH3COO]-	302.06048	163.6
[M+Na-2H]-	264.02130	151.8
[M]+	243.04608	153.2
[M]-	243.04718	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe