CID 3088279

Brn 4198003

Structural Information

Molecular Formula

C₁₅H₂₁N₃O₃

SMILES

CCCCOC1=C(C=CC(=C1)C2=NN(C(=O)N2C)C)OC

InChI

InChI=1S/C15H21N3O3/c1-5-6-9-21-13-10-11(7-8-12(13)20-4)14-16-18(3)15(19)17(14)2/h7-8,10H,5-6,9H2,1-4H3

InChIKey

VYYKTEDPJVSKLQ-UHFFFAOYSA-N

Compound name

5-(3-butoxy-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: 291.1583 Da
Monoisotopic Mass: 2.4
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]+	292.165576	167.2
[M+Na]+	314.147518	177.9
[M-H]-	290.151024	171.0
[M+NH4]+	309.192123	181.3
[M+K]+	330.121458	174.5
[M+H-H2O]+	274.155560	158.1
[M+HCOO]-	336.156501	188.7
[M+CH3COO]-	350.172151	204.3
[M+Na-2H]-	312.132966	168.5
[M]+	291.15775142	174.4
[M]-	291.15884858	174.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.