CID 5942120

3-(4-chlorophenyl)-5-(cinnamylthio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula

C₁₇H₁₅ClN₄S

SMILES

C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H15ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(22(16)19)23-12-4-7-13-5-2-1-3-6-13/h1-11H,12,19H2/b7-4+

InChIKey

PJWNWKCEAVLPQI-QPJJXVBHSA-N

Compound name

3-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.0706 Da
Monoisotopic Mass: 4.5
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]+	343.077876	178.3
[M+Na]+	365.059818	188.7
[M-H]-	341.063324	184.2
[M+NH4]+	360.104423	190.6
[M+K]+	381.033758	179.7
[M+H-H2O]+	325.067860	168.9
[M+HCOO]-	387.068801	190.9
[M+CH3COO]-	401.084451	188.7
[M+Na-2H]-	363.045266	178.4
[M]+	342.07005142	181.2
[M]-	342.07114858	181.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.