CID 2033867

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

Structural Information

Molecular Formula

C₁₇H₁₄Cl₂N₄S

SMILES

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

InChI

InChI=1S/C17H14Cl2N4S/c18-13-8-9-14(15(19)11-13)16-21-22-17(23(16)20)24-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10,20H2/b7-4+

InChIKey

AWDVUPRBJALKDR-QPJJXVBHSA-N

Compound name

3-(2,4-dichlorophenyl)-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: 376.03162 Da
Monoisotopic Mass: 5.1
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]+	377.038896	184.8
[M+Na]+	399.020838	196.0
[M-H]-	375.024344	190.2
[M+NH4]+	394.065443	196.4
[M+K]+	414.994778	186.4
[M+H-H2O]+	359.028880	175.8
[M+HCOO]-	421.029821	192.1
[M+CH3COO]-	435.045471	194.5
[M+Na-2H]-	397.006286	183.3
[M]+	376.03107142	189.1
[M]-	376.03216858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.