CID 56973

95885-13-5

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

CCC1=NNC(=O)N1CCOC2=CC=CC=C2

InChI

InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)

InChIKey

STUGRPIYVZOYAH-UHFFFAOYSA-N

Compound name

3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 233.11642 Da
Monoisotopic Mass: 1.5
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]+	234.12370	151.4
[M+Na]+	256.10564	160.4
[M-H]-	232.10914	153.1
[M+NH4]+	251.15024	166.4
[M+K]+	272.07958	156.2
[M+H-H2O]+	216.11368	142.4
[M+HCOO]-	278.11462	172.3
[M+CH3COO]-	292.13027	187.1
[M+Na-2H]-	254.09109	155.9
[M]+	233.11587	153.1
[M]-	233.11697	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe