CID 3065482

Brn 5983785

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₄

SMILES

CCOC1=C(C=C(C=C1OC)C2=NNC(=O)N2C)OC

InChI

InChI=1S/C13H17N3O4/c1-5-20-11-9(18-3)6-8(7-10(11)19-4)12-14-15-13(17)16(12)2/h6-7H,5H2,1-4H3,(H,15,17)

InChIKey

RKWDICWQTLBQNN-UHFFFAOYSA-N

Compound name

3-(4-ethoxy-3,5-dimethoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.12192 Da
Monoisotopic Mass: 1.3
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]+	280.129196	161.5
[M+Na]+	302.111138	172.4
[M-H]-	278.114644	164.3
[M+NH4]+	297.155743	175.3
[M+K]+	318.085078	169.2
[M+H-H2O]+	262.119180	153.0
[M+HCOO]-	324.120121	182.4
[M+CH3COO]-	338.135771	198.1
[M+Na-2H]-	300.096586	163.5
[M]+	279.12137142	167.6
[M]-	279.12246858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.