CID 334644

81215-73-8

Structural Information

Molecular Formula
C16H21N3O3
SMILES
COCCCN1CC(=O)N2CC3=CC=CC=C3CN2C(=O)C1
InChI
InChI=1S/C16H21N3O3/c1-22-8-4-7-17-11-15(20)18-9-13-5-2-3-6-14(13)10-19(18)16(21)12-17/h2-3,5-6H,4,7-12H2,1H3
InChIKey
BNFBKSOAJOKZBT-UHFFFAOYSA-N
Compound name
3-(3-methoxypropyl)-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

303.1583 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 169.5
[M+Na]+ 326.14752 175.6
[M-H]- 302.15102 171.2
[M+NH4]+ 321.19212 181.8
[M+K]+ 342.12146 175.5
[M+H-H2O]+ 286.15556 159.9
[M+HCOO]- 348.15650 182.2
[M+CH3COO]- 362.17215 206.7
[M+Na-2H]- 324.13297 173.1
[M]+ 303.15775 166.5
[M]- 303.15885 166.5
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.