CID 3075983

Brn 4190519

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

CN1C(=NN(C1=O)C)C2=CC=C(C=C2)OC

InChI

InChI=1S/C11H13N3O2/c1-13-10(12-14(2)11(13)15)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3

InChIKey

HVSJFICQHASXNB-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.10077 Da
Monoisotopic Mass: 1.2
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]+	220.108046	146.2
[M+Na]+	242.089988	158.0
[M-H]-	218.093494	150.3
[M+NH4]+	237.134593	163.1
[M+K]+	258.063928	154.9
[M+H-H2O]+	202.098030	137.9
[M+HCOO]-	264.098971	169.0
[M+CH3COO]-	278.114621	189.1
[M+Na-2H]-	240.075436	150.3
[M]+	219.10022142	150.3
[M]-	219.10131858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.