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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14992 165.1
[M+Na]+ 312.13186 171.8
[M-H]- 288.13536 167.1
[M+NH4]+ 307.17646 178.0
[M+K]+ 328.10580 171.8
[M+H-H2O]+ 272.13990 155.8
[M+HCOO]- 334.14084 178.3
[M+CH3COO]- 348.15649 174.5
[M+Na-2H]- 310.11731 169.3
[M]+ 289.14209 161.9
[M]- 289.14319 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.