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	142.2
[M+Na]+	232.05151	155.9
[M-H]-	208.05501	147.4
[M+NH4]+	227.09611	162.3
[M+K]+	248.02545	152.6
[M+H-H2O]+	192.05955	135.4
[M+HCOO]-	254.06049	162.9
[M+CH3COO]-	268.07614	157.1
[M+Na-2H]-	230.03696	142.7
[M]+	209.06174	148.6
[M]-	209.06284	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe