CID 15051274

4-[2-(diethylamino)ethyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₈H₁₆N₄S

SMILES

CCN(CC)CCN1C=NNC1=S

InChI

InChI=1S/C8H16N4S/c1-3-11(4-2)5-6-12-7-9-10-8(12)13/h7H,3-6H2,1-2H3,(H,10,13)

InChIKey

ICYGEYIIKYVRJM-UHFFFAOYSA-N

Compound name

4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 200.10957 Da
Monoisotopic Mass: 0.8
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]+	201.116846	143.9
[M+Na]+	223.098788	152.4
[M-H]-	199.102294	144.0
[M+NH4]+	218.143393	161.6
[M+K]+	239.072728	149.6
[M+H-H2O]+	183.106830	136.1
[M+HCOO]-	245.107771	160.6
[M+CH3COO]-	259.123421	186.4
[M+Na-2H]-	221.084236	145.1
[M]+	200.10902142	146.3
[M]-	200.11011858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe