CID 2546244

4413-43-8

Structural Information

Molecular Formula

C₉H₉ClN₄OS

SMILES

C1=CC(=CC=C1OCC2=NNC(=S)N2N)Cl

InChI

InChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)

InChIKey

VKXMIAZOMPVHIM-UHFFFAOYSA-N

Compound name

4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 256.01855 Da
Monoisotopic Mass: 1.6
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]+	257.025826	152.0
[M+Na]+	279.007768	163.5
[M-H]-	255.011274	154.2
[M+NH4]+	274.052373	167.4
[M+K]+	294.981708	156.7
[M+H-H2O]+	239.015810	144.8
[M+HCOO]-	301.016751	164.4
[M+CH3COO]-	315.032401	163.9
[M+Na-2H]-	276.993216	153.1
[M]+	256.01800142	154.0
[M]-	256.01909858	154.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.