CID 463134

Dipyridodiazepinone deriv. 4

Structural Information

Molecular Formula
C16H16N4O
SMILES
CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3)C
InChI
InChI=1S/C16H16N4O/c1-9-8-10(2)18-15-13(9)19-16(21)12-4-3-7-17-14(12)20(15)11-5-6-11/h3-4,7-8,11H,5-6H2,1-2H3,(H,19,21)
InChIKey
RUFQBYAUEBPVOC-UHFFFAOYSA-N
Compound name
2-cyclopropyl-5,7-dimethyl-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

2
References

5
Patents

280.13242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 175.9
[M+Na]+ 303.12164 187.1
[M-H]- 279.12514 179.8
[M+NH4]+ 298.16624 183.3
[M+K]+ 319.09558 183.2
[M+H-H2O]+ 263.12968 165.9
[M+HCOO]- 325.13062 190.0
[M+CH3COO]- 339.14627 185.0
[M+Na-2H]- 301.10709 180.0
[M]+ 280.13187 174.8
[M]- 280.13297 174.8
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

patents stripe