CID 100663

Mehtpd

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₃

SMILES

COCCN1CC(=O)N2CC3=CC=CC=C3CN2C(=O)C1

InChI

InChI=1S/C15H19N3O3/c1-21-7-6-16-10-14(19)17-8-12-4-2-3-5-13(12)9-18(17)15(20)11-16/h2-5H,6-11H2,1H3

InChIKey

YOUCJMWRMRLNEH-UHFFFAOYSA-N

Compound name

3-(2-methoxyethyl)-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: 1
References: 0
Patents: 289.14264 Da
Monoisotopic Mass: 0.2
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]+	290.149916	165.1
[M+Na]+	312.131858	171.8
[M-H]-	288.135364	167.1
[M+NH4]+	307.176463	178.0
[M+K]+	328.105798	171.8
[M+H-H2O]+	272.139900	155.8
[M+HCOO]-	334.140841	178.3
[M+CH3COO]-	348.156491	174.5
[M+Na-2H]-	310.117306	169.3
[M]+	289.14209142	161.9
[M]-	289.14318858	161.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.