CID 463190

Dipyridodiazepinone deriv. 63

Structural Information

Molecular Formula
C19H17N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=CC=N4)C
InChI
InChI=1S/C19H17N5O/c1-3-24-17-13(7-6-12-21-17)19(25)23(2)16-10-9-15(22-18(16)24)14-8-4-5-11-20-14/h4-12H,3H2,1-2H3
InChIKey
OPZYOXDFGXITFX-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-pyridin-2-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1433 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 184.5
[M+Na]+ 354.13252 195.2
[M-H]- 330.13602 188.2
[M+NH4]+ 349.17712 193.4
[M+K]+ 370.10646 191.7
[M+H-H2O]+ 314.14056 171.9
[M+HCOO]- 376.14150 198.4
[M+CH3COO]- 390.15715 193.5
[M+Na-2H]- 352.11797 190.4
[M]+ 331.14275 183.3
[M]- 331.14385 183.3
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.