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]+ 304.16558 170.6
[M+Na]+ 326.14752 175.6
[M-H]- 302.15102 174.2
[M+NH4]+ 321.19212 181.5
[M+K]+ 342.12146 175.9
[M+H-H2O]+ 286.15556 160.1
[M+HCOO]- 348.15650 183.4
[M+CH3COO]- 362.17215 205.3
[M+Na-2H]- 324.13297 172.4
[M]+ 303.15775 165.0
[M]- 303.15885 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.