CID 463136

Dipyridodiazepinone deriv. 7

Structural Information

Molecular Formula
C16H18N4O
SMILES
CCC1=NC2=C(C(=C1)C)NC(=O)C3=C(N2CC)N=CC=C3
InChI
InChI=1S/C16H18N4O/c1-4-11-9-10(3)13-15(18-11)20(5-2)14-12(16(21)19-13)7-6-8-17-14/h6-9H,4-5H2,1-3H3,(H,19,21)
InChIKey
DUDOPGVSTUICEO-UHFFFAOYSA-N
Compound name
2,5-diethyl-7-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

282.14807 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 168.7
[M+Na]+ 305.13729 178.7
[M-H]- 281.14079 169.5
[M+NH4]+ 300.18189 180.8
[M+K]+ 321.11123 176.5
[M+H-H2O]+ 265.14533 159.0
[M+HCOO]- 327.14627 182.4
[M+CH3COO]- 341.16192 178.5
[M+Na-2H]- 303.12274 173.8
[M]+ 282.14752 167.1
[M]- 282.14862 167.1
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.