CID 6879116

497921-92-3

Structural Information

Molecular Formula

C₂₁H₂₅N₅OS

SMILES

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

InChI

InChI=1S/C21H25N5OS/c1-4-25(5-2)18-12-10-16(11-13-18)15-22-26-20(23-24-21(26)28)17-8-7-9-19(14-17)27-6-3/h7-15H,4-6H2,1-3H3,(H,24,28)/b22-15+

InChIKey

JTHXZAWQSKPVRH-PXLXIMEGSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 395.17798 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]+	396.185256	195.9
[M+Na]+	418.167198	203.8
[M-H]-	394.170704	203.6
[M+NH4]+	413.211803	205.7
[M+K]+	434.141138	196.8
[M+H-H2O]+	378.175240	184.9
[M+HCOO]-	440.176181	214.2
[M+CH3COO]-	454.191831	227.8
[M+Na-2H]-	416.152646	195.2
[M]+	395.17743142	200.7
[M]-	395.17852858	200.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.