CID 2818261

Oprea1_393574

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃OS

SMILES

CC(C1=NNC(=S)N1C2=CC=CC=C2)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H14ClN3OS/c1-11(21-14-9-7-12(17)8-10-14)15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,22)

InChIKey

MDPQCTHZJSAQPG-UHFFFAOYSA-N

Compound name

3-[1-(4-chlorophenoxy)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 331.0546 Da
Monoisotopic Mass: 4.3
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]+	332.06188	172.9
[M+Na]+	354.04382	183.5
[M-H]-	330.04732	178.4
[M+NH4]+	349.08842	185.4
[M+K]+	370.01776	175.5
[M+H-H2O]+	314.05186	164.3
[M+HCOO]-	376.05280	183.2
[M+CH3COO]-	390.06845	183.6
[M+Na-2H]-	352.02927	172.4
[M]+	331.05405	176.2
[M]-	331.05515	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe