CID 5327611

Dipyridodiazepinone deriv. 54

Structural Information

Molecular Formula
C18H16N6O
SMILES
CN1C2=C(N=C(C=C2)C3=CNN=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/h2-3,6-10,12H,4-5H2,1H3,(H,20,21)
InChIKey
YSHVGBBWHQFDTL-UHFFFAOYSA-N
Compound name
2-cyclopropyl-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

5
Patents

332.13855 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 194.8
[M+Na]+ 355.12777 206.7
[M-H]- 331.13127 199.3
[M+NH4]+ 350.17237 198.9
[M+K]+ 371.10171 200.3
[M+H-H2O]+ 315.13581 182.3
[M+HCOO]- 377.13675 207.6
[M+CH3COO]- 391.15240 202.3
[M+Na-2H]- 353.11322 196.0
[M]+ 332.13800 193.4
[M]- 332.13910 193.4
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.