CID 463574

Dipyridodiazepinone, 2-pyrazol deriv.

Structural Information

Molecular Formula
C18H16N6O
SMILES
CN1C2=C(N=C(C=C2)C3C=NN=C3)N(C4=C(C1=O)C=CC=N4)C5CC5
InChI
InChI=1S/C18H16N6O/c1-23-15-7-6-14(11-9-20-21-10-11)22-17(15)24(12-4-5-12)16-13(18(23)25)3-2-8-19-16/h2-3,6-12H,4-5H2,1H3
InChIKey
JHFXYFDJAVGLGA-UHFFFAOYSA-N
Compound name
2-cyclopropyl-9-methyl-5-(4H-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

0
Patents

332.13855 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 195.9
[M+Na]+ 355.12777 208.0
[M-H]- 331.13127 201.3
[M+NH4]+ 350.17237 200.5
[M+K]+ 371.10171 202.2
[M+H-H2O]+ 315.13581 182.9
[M+HCOO]- 377.13675 209.8
[M+CH3COO]- 391.15240 203.7
[M+Na-2H]- 353.11322 197.1
[M]+ 332.13800 195.8
[M]- 332.13910 195.8
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.