CID 334637

81215-65-8

Structural Information

Molecular Formula
C18H17N3O2
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)C4=CC=CC=C4
InChI
InChI=1S/C18H17N3O2/c22-17-12-19(16-8-2-1-3-9-16)13-18(23)21-11-15-7-5-4-6-14(15)10-20(17)21/h1-9H,10-13H2
InChIKey
ZPMAHWSPTVUXPI-UHFFFAOYSA-N
Compound name
3-phenyl-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

307.13208 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 173.1
[M+Na]+ 330.12130 180.0
[M-H]- 306.12480 178.0
[M+NH4]+ 325.16590 184.7
[M+K]+ 346.09524 178.0
[M+H-H2O]+ 290.12934 162.7
[M+HCOO]- 352.13028 186.2
[M+CH3COO]- 366.14593 182.1
[M+Na-2H]- 328.10675 177.5
[M]+ 307.13153 166.9
[M]- 307.13263 166.9
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.