CID 463572

Dipyridodiazepinone deriv. 52

Structural Information

Molecular Formula
C17H16N6O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=NN4)C
InChI
InChI=1S/C17H16N6O/c1-3-23-15-11(5-4-9-18-15)17(24)22(2)14-7-6-12(20-16(14)23)13-8-10-19-21-13/h4-10H,3H2,1-2H3,(H,19,21)
InChIKey
CQFOLJUUEGTZPA-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(1H-pyrazol-5-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

2
Patents

320.13855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14583 180.9
[M+Na]+ 343.12777 192.0
[M-H]- 319.13127 182.9
[M+NH4]+ 338.17237 190.1
[M+K]+ 359.10171 187.8
[M+H-H2O]+ 303.13581 168.1
[M+HCOO]- 365.13675 193.6
[M+CH3COO]- 379.15240 189.7
[M+Na-2H]- 341.11322 184.0
[M]+ 320.13800 178.9
[M]- 320.13910 178.9
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.