CID 2927571

510762-90-0

Structural Information

Molecular Formula

C₁₉H₂₂N₄O₄

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)OCC)C(=O)N3C=CC=CC3=N2

InChI

InChI=1S/C19H22N4O4/c1-3-26-11-7-10-23-16(20)13(19(25)27-4-2)12-14-17(23)21-15-8-5-6-9-22(15)18(14)24/h5-6,8-9,12,20H,3-4,7,10-11H2,1-2H3

InChIKey

NUEJSROQNHJIIW-UHFFFAOYSA-N

Compound name

ethyl 7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 370.1641 Da
Monoisotopic Mass: 1.0
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]+	371.171376	187.9
[M+Na]+	393.153318	198.1
[M-H]-	369.156824	189.9
[M+NH4]+	388.197923	198.2
[M+K]+	409.127258	192.8
[M+H-H2O]+	353.161360	177.4
[M+HCOO]-	415.162301	207.0
[M+CH3COO]-	429.177951	221.8
[M+Na-2H]-	391.138766	194.0
[M]+	370.16355142	195.6
[M]-	370.16464858	195.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.