CID 334640

81215-68-1

Structural Information

Molecular Formula
C20H21N3O3
SMILES
COC1=CC=C(C=C1)CN2CC(=O)N3CC4=CC=CC=C4CN3C(=O)C2
InChI
InChI=1S/C20H21N3O3/c1-26-18-8-6-15(7-9-18)10-21-13-19(24)22-11-16-4-2-3-5-17(16)12-23(22)20(25)14-21/h2-9H,10-14H2,1H3
InChIKey
RAONWADDPSSVEU-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methyl]-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

351.1583 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 185.0
[M+Na]+ 374.14752 191.7
[M-H]- 350.15102 189.9
[M+NH4]+ 369.19212 195.1
[M+K]+ 390.12146 190.2
[M+H-H2O]+ 334.15556 174.2
[M+HCOO]- 396.15650 197.6
[M+CH3COO]- 410.17215 193.3
[M+Na-2H]- 372.13297 187.8
[M]+ 351.15775 181.1
[M]- 351.15885 181.1
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.