CID 3065746

108734-83-4

Structural Information

Molecular Formula

C₂₃H₂₅N₃O₅

SMILES

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

InChI

InChI=1S/C23H25N3O5/c1-5-19(22(27)31-6-2)26-23(28)24-20(15-7-11-17(29-3)12-8-15)21(25-26)16-9-13-18(30-4)14-10-16/h7-14,19H,5-6H2,1-4H3

InChIKey

FGZCPFGUIQVTMU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 423.1794 Da
Monoisotopic Mass: 4.0
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]+	424.186676	202.1
[M+Na]+	446.168618	209.5
[M-H]-	422.172124	208.1
[M+NH4]+	441.213223	207.5
[M+K]+	462.142558	205.5
[M+H-H2O]+	406.176660	189.5
[M+HCOO]-	468.177601	219.5
[M+CH3COO]-	482.193251	228.7
[M+Na-2H]-	444.154066	202.2
[M]+	423.17885142	209.0
[M]-	423.17994858	209.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe