CID 3088278

Brn 4193690

Structural Information

Molecular Formula

C₁₄H₁₉N₃O₃

SMILES

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

InChI

InChI=1S/C14H19N3O3/c1-4-5-8-20-12-9-10(6-7-11(12)19-3)13-15-16-14(18)17(13)2/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)

InChIKey

CYEWSOZUGCJHTR-UHFFFAOYSA-N

Compound name

3-(3-butoxy-4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 277.14264 Da
Monoisotopic Mass: 2.2
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]+	278.14992	165.1
[M+Na]+	300.13186	177.8
[M+NH4]+	295.17646	170.5
[M+K]+	316.10580	173.8
[M-H]-	276.13536	165.6
[M+Na-2H]-	298.11731	170.3
[M]+	277.14209	166.8
[M]-	277.14319	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe