CID 3087745

Brn 4185882

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

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

InChI

InChI=1S/C11H13N3O/c1-3-14-11(15)13(2)10(12-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

InChIKey

ORWUMNGYNRJQII-UHFFFAOYSA-N

Compound name

2-ethyl-4-methyl-5-phenyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.10587 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]+	204.113146	143.3
[M+Na]+	226.095088	154.3
[M-H]-	202.098594	146.9
[M+NH4]+	221.139693	160.6
[M+K]+	242.069028	150.7
[M+H-H2O]+	186.103130	134.8
[M+HCOO]-	248.104071	165.9
[M+CH3COO]-	262.119721	185.8
[M+Na-2H]-	224.080536	148.0
[M]+	203.10532142	145.5
[M]-	203.10641858	145.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.