CID 6879547

478253-83-7

Structural Information

Molecular Formula

C₁₄H₁₀ClN₅S

SMILES

C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CN=CC=C3)Cl

InChI

InChI=1S/C14H10ClN5S/c15-12-6-2-1-5-11(12)13-18-19-14(21)20(13)17-9-10-4-3-7-16-8-10/h1-9H,(H,19,21)/b17-9+

InChIKey

MHWYFTXHFUVQIK-RQZCQDPDSA-N

Compound name

3-(2-chlorophenyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.03455 Da
Monoisotopic Mass: 2.8
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]+	316.041826	169.5
[M+Na]+	338.023768	181.5
[M-H]-	314.027274	175.1
[M+NH4]+	333.068373	181.8
[M+K]+	353.997708	172.7
[M+H-H2O]+	298.031810	159.8
[M+HCOO]-	360.032751	182.5
[M+CH3COO]-	374.048401	180.6
[M+Na-2H]-	336.009216	171.8
[M]+	315.03400142	172.0
[M]-	315.03509858	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.