CID 3087629

Brn 5968221

Structural Information

Molecular Formula

C₁₀H₁₁ClN₄OS

SMILES

CC1=C(C=CC(=C1)Cl)OCC2=NNC(=S)N2N

InChI

InChI=1S/C10H11ClN4OS/c1-6-4-7(11)2-3-8(6)16-5-9-13-14-10(17)15(9)12/h2-4H,5,12H2,1H3,(H,14,17)

InChIKey

UWHWURSWWTXJRS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.0342 Da
Monoisotopic Mass: 1.9
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]+	271.041476	156.9
[M+Na]+	293.023418	168.9
[M-H]-	269.026924	159.3
[M+NH4]+	288.068023	172.1
[M+K]+	308.997358	161.8
[M+H-H2O]+	253.031460	149.9
[M+HCOO]-	315.032401	169.0
[M+CH3COO]-	329.048051	168.7
[M+Na-2H]-	291.008866	156.8
[M]+	270.03365142	159.7
[M]-	270.03474858	159.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.