CID 463195

Dipyridodiazepinone deriv. 68

Structural Information

Molecular Formula
C20H17N5O
SMILES
CN1C2=C(N=C(C=C2)C3=CC=NC=C3)N(C4=C(C1=O)C=CC=N4)C5CC5
InChI
InChI=1S/C20H17N5O/c1-24-17-7-6-16(13-8-11-21-12-9-13)23-19(17)25(14-4-5-14)18-15(20(24)26)3-2-10-22-18/h2-3,6-12,14H,4-5H2,1H3
InChIKey
MWENNCGXKSSEBF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-9-methyl-5-pyridin-4-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

343.1433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15058 198.4
[M+Na]+ 366.13252 209.7
[M-H]- 342.13602 204.4
[M+NH4]+ 361.17712 202.1
[M+K]+ 382.10646 204.7
[M+H-H2O]+ 326.14056 185.6
[M+HCOO]- 388.14150 212.4
[M+CH3COO]- 402.15715 206.0
[M+Na-2H]- 364.11797 202.2
[M]+ 343.14275 197.6
[M]- 343.14385 197.6
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.