CID 72804

69405-19-2

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CCOC1=CC=C(C=C1)N2CC(=O)N3CCCCN3C(=O)C2
InChI
InChI=1S/C16H21N3O3/c1-2-22-14-7-5-13(6-8-14)17-11-15(20)18-9-3-4-10-19(18)16(21)12-17/h5-8H,2-4,9-12H2,1H3
InChIKey
WMLTZALCDCHHQC-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-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

303.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.165576 170.6
[M+Na]+ 326.147518 175.6
[M-H]- 302.151024 174.2
[M+NH4]+ 321.192123 181.5
[M+K]+ 342.121458 175.9
[M+H-H2O]+ 286.155560 160.1
[M+HCOO]- 348.156501 183.4
[M+CH3COO]- 362.172151 205.3
[M+Na-2H]- 324.132966 172.4
[M]+ 303.15775142 165.0
[M]- 303.15884858 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.