CID 737272

3922-47-2

Structural Information

Molecular Formula

C₉H₁₀N₄S

SMILES

C1=CC=C(C=C1)CSC2=NNC(=N2)N

InChI

InChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

InChIKey

NQJATJCXKYZVEL-UHFFFAOYSA-N

Compound name

3-benzylsulfanyl-1H-1,2,4-triazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 924
Patents: 206.06262 Da
Monoisotopic Mass: 2.0
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]+	207.06990	142.1
[M+Na]+	229.05184	154.1
[M+NH4]+	224.09644	150.0
[M+K]+	245.02578	147.7
[M-H]-	205.05534	144.6
[M+Na-2H]-	227.03729	149.3
[M]+	206.06207	144.8
[M]-	206.06317	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe