CID 334623

67744-74-5

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂

SMILES

CC1CCCN2N1C(=O)CN(CC2=O)CCC3=CC=CC=C3

InChI

InChI=1S/C17H23N3O2/c1-14-6-5-10-19-16(21)12-18(13-17(22)20(14)19)11-9-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3

InChIKey

SYUGDVHJQKNRMA-UHFFFAOYSA-N

Compound name

7-methyl-3-(2-phenylethyl)-2,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,5]triazepine-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.17902 Da
Monoisotopic Mass: 2.2
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]+	302.186296	172.1
[M+Na]+	324.168238	176.9
[M-H]-	300.171744	175.6
[M+NH4]+	319.212843	183.2
[M+K]+	340.142178	176.3
[M+H-H2O]+	284.176280	161.6
[M+HCOO]-	346.177221	184.5
[M+CH3COO]-	360.192871	180.5
[M+Na-2H]-	322.153686	173.4
[M]+	301.17847142	165.5
[M]-	301.17956858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.