CID 3065745

108734-80-1

Structural Information

Molecular Formula

C₂₂H₂₃N₃O₅

SMILES

CCOC(=O)C(C)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H23N3O5/c1-5-30-21(26)14(2)25-22(27)23-19(15-6-10-17(28-3)11-7-15)20(24-25)16-8-12-18(29-4)13-9-16/h6-14H,5H2,1-4H3

InChIKey

IDHLTDILBLXCDR-UHFFFAOYSA-N

Compound name

ethyl 2-[5,6-bis(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 409.16376 Da
Monoisotopic Mass: 3.5
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]+	410.171036	197.7
[M+Na]+	432.152978	205.6
[M-H]-	408.156484	203.9
[M+NH4]+	427.197583	203.6
[M+K]+	448.126918	201.7
[M+H-H2O]+	392.161020	185.3
[M+HCOO]-	454.161961	215.5
[M+CH3COO]-	468.177611	225.8
[M+Na-2H]-	430.138426	198.3
[M]+	409.16321142	204.2
[M]-	409.16430858	204.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe