CID 3075985

Brn 4185638

Structural Information

Molecular Formula

C₉H₁₁N₃OS

SMILES

CCN1C(=O)N(C(=N1)C2=CC=CS2)C

InChI

InChI=1S/C9H11N3OS/c1-3-12-9(13)11(2)8(10-12)7-5-4-6-14-7/h4-6H,3H2,1-2H3

InChIKey

BQJKURVSYAWFBG-UHFFFAOYSA-N

Compound name

2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 209.06229 Da
Monoisotopic Mass: 1.6
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]+	210.06957	145.0
[M+Na]+	232.05151	158.3
[M+NH4]+	227.09611	152.9
[M+K]+	248.02545	153.7
[M-H]-	208.05501	146.8
[M+Na-2H]-	230.03696	151.2
[M]+	209.06174	147.8
[M]-	209.06284	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe