CID 120470

947-85-3

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

CCN1C(=NN(C1=O)C)C2=CC=CC=C2

InChI

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

InChIKey

AQAZETUOZLTEMY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
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]+	204.11315	143.3
[M+Na]+	226.09509	154.3
[M-H]-	202.09859	146.9
[M+NH4]+	221.13969	160.6
[M+K]+	242.06903	150.7
[M+H-H2O]+	186.10313	134.8
[M+HCOO]-	248.10407	165.9
[M+CH3COO]-	262.11972	185.8
[M+Na-2H]-	224.08054	148.0
[M]+	203.10532	145.5
[M]-	203.10642	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe