CID 6878462

478255-14-0

Structural Information

Molecular Formula

C₁₉H₂₀ClN₅S

SMILES

CCN(CC)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C19H20ClN5S/c1-3-24(4-2)17-10-8-14(9-11-17)13-21-25-18(22-23-19(25)26)15-6-5-7-16(20)12-15/h5-13H,3-4H2,1-2H3,(H,23,26)/b21-13+

InChIKey

ZORHXFJGMQUGNC-FYJGNVAPSA-N

Compound name

3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 385.1128 Da
Monoisotopic Mass: 4.8
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]+	386.120076	191.6
[M+Na]+	408.102018	201.2
[M-H]-	384.105524	199.4
[M+NH4]+	403.146623	202.9
[M+K]+	424.075958	192.8
[M+H-H2O]+	368.110060	181.4
[M+HCOO]-	430.111001	205.7
[M+CH3COO]-	444.126651	201.5
[M+Na-2H]-	406.087466	191.0
[M]+	385.11225142	196.5
[M]-	385.11334858	196.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.