CID 463554

Dipyridodiazepinone deriv. 34

Structural Information

Molecular Formula
C17H16N6O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N4C=CC=N4)C
InChI
InChI=1S/C17H16N6O/c1-3-22-15-12(6-4-9-18-15)17(24)21(2)13-7-8-14(20-16(13)22)23-11-5-10-19-23/h4-11H,3H2,1-2H3
InChIKey
KVBAZNHZIHINAB-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-pyrazol-1-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

320.13855 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14583 180.1
[M+Na]+ 343.12777 191.7
[M-H]- 319.13127 183.3
[M+NH4]+ 338.17237 190.0
[M+K]+ 359.10171 188.0
[M+H-H2O]+ 303.13581 167.1
[M+HCOO]- 365.13675 194.2
[M+CH3COO]- 379.15240 189.5
[M+Na-2H]- 341.11322 183.7
[M]+ 320.13800 179.7
[M]- 320.13910 179.7
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.