CID 334639

81215-67-0

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CC1=CC=C(C=C1)CN2CC(=O)N3CC4=CC=CC=C4CN3C(=O)C2
InChI
InChI=1S/C20H21N3O2/c1-15-6-8-16(9-7-15)10-21-13-19(24)22-11-17-4-2-3-5-18(17)12-23(22)20(25)14-21/h2-9H,10-14H2,1H3
InChIKey
JVLJUKYMUZQJRB-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)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

335.1634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 182.2
[M+Na]+ 358.15262 189.2
[M-H]- 334.15612 187.2
[M+NH4]+ 353.19722 193.1
[M+K]+ 374.12656 186.9
[M+H-H2O]+ 318.16066 171.7
[M+HCOO]- 380.16160 194.7
[M+CH3COO]- 394.17725 190.7
[M+Na-2H]- 356.13807 184.9
[M]+ 335.16285 177.0
[M]- 335.16395 177.0
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.