CID 764321

4-allyl-5-(4-methoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

COC1=CC=C(C=C1)C2=NNC(=S)N2CC=C

InChI

InChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17)

InChIKey

MVQQXNAKPPUALI-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.07793 Da
Monoisotopic Mass: 2.3
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]+	248.085206	154.4
[M+Na]+	270.067148	165.5
[M-H]-	246.070654	156.9
[M+NH4]+	265.111753	170.1
[M+K]+	286.041088	159.3
[M+H-H2O]+	230.075190	146.8
[M+HCOO]-	292.076131	170.5
[M+CH3COO]-	306.091781	189.1
[M+Na-2H]-	268.052596	154.8
[M]+	247.07738142	156.8
[M]-	247.07847858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe