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

literature stripe

Patent stripe

patents stripe