CID 463573

5,11-dihydro-11-ethyl-5-methyl-2-(4-pyrazolyl)-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Structural Information

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

6
Patents

320.13855 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe