CID 5383412

Nsc167547

Structural Information

Molecular Formula
C18H17N3O2
SMILES
C1C2C\3N4N(C(=O)N(C4=O)C5=CC=CC=C5)C(C2C1)/C=C\C=C3
InChI
InChI=1S/C18H17N3O2/c22-17-19(12-6-2-1-3-7-12)18(23)21-16-9-5-4-8-15(20(17)21)13-10-11-14(13)16/h1-9,13-16H,10-11H2/b8-4-,9-5-
InChIKey
ZYBYLKWJSVYPOI-XEQVNJCQSA-N
Compound name
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.13208 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 163.2
[M+Na]+ 330.12130 168.9
[M-H]- 306.12480 165.5
[M+NH4]+ 325.16590 167.7
[M+K]+ 346.09524 168.4
[M+H-H2O]+ 290.12934 155.8
[M+HCOO]- 352.13028 169.8
[M+CH3COO]- 366.14593 167.2
[M+Na-2H]- 328.10675 162.9
[M]+ 307.13153 167.5
[M]- 307.13263 167.5
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.