CID 463544

Dipyridodiazepinone deriv. 12

Structural Information

Molecular Formula
C16H14N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C#C)C
InChI
InChI=1S/C16H14N4O/c1-4-11-8-9-13-15(18-11)20(5-2)14-12(7-6-10-17-14)16(21)19(13)3/h1,6-10H,5H2,2-3H3
InChIKey
NUPNETPGMWUZFL-UHFFFAOYSA-N
Compound name
2-ethyl-5-ethynyl-9-methyl-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

278.11676 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12404 161.5
[M+Na]+ 301.10598 173.2
[M-H]- 277.10948 160.7
[M+NH4]+ 296.15058 172.1
[M+K]+ 317.07992 169.0
[M+H-H2O]+ 261.11402 145.8
[M+HCOO]- 323.11496 171.3
[M+CH3COO]- 337.13061 170.0
[M+Na-2H]- 299.09143 165.6
[M]+ 278.11621 155.2
[M]- 278.11731 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.