CID 854615

125866-62-8

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₂S

SMILES

COC1=C(C=C(C=C1)C2=NNC(=S)N2N)OC

InChI

InChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)

InChIKey

UVDXESRWIPPBPS-UHFFFAOYSA-N

Compound name

4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 252.0681 Da
Monoisotopic Mass: 0.8
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]+	253.07538	155.4
[M+Na]+	275.05732	167.3
[M+NH4]+	270.10192	161.7
[M+K]+	291.03126	162.2
[M-H]-	251.06082	156.9
[M+Na-2H]-	273.04277	160.5
[M]+	252.06755	157.7
[M]-	252.06865	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe