CID 334640

81215-68-1

Structural Information

Molecular Formula

C₂₀H₂₁N₃O₃

SMILES

COC1=CC=C(C=C1)CN2CC(=O)N3CC4=CC=CC=C4CN3C(=O)C2

InChI

InChI=1S/C20H21N3O3/c1-26-18-8-6-15(7-9-18)10-21-13-19(24)22-11-16-4-2-3-5-17(16)12-23(22)20(25)14-21/h2-9H,10-14H2,1H3

InChIKey

RAONWADDPSSVEU-UHFFFAOYSA-N

Compound name

3-[(4-methoxyphenyl)methyl]-2,4,7,12-tetrahydro-[1,2,5]triazepino[1,2-b]phthalazine-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.1583 Da
Monoisotopic Mass: 1.8
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]+	352.165576	185.0
[M+Na]+	374.147518	191.7
[M-H]-	350.151024	189.9
[M+NH4]+	369.192123	195.1
[M+K]+	390.121458	190.2
[M+H-H2O]+	334.155560	174.2
[M+HCOO]-	396.156501	197.6
[M+CH3COO]-	410.172151	193.3
[M+Na-2H]-	372.132966	187.8
[M]+	351.15775142	181.1
[M]-	351.15884858	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.