CID 463143

Dipyridodiazepinone deriv. 14

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3)Cl
InChI
InChI=1S/C15H13ClN4O/c1-8-7-11(16)18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,19,21)
InChIKey
QAVCQCQQTYJKSO-UHFFFAOYSA-N
Compound name
5-chloro-2-cyclopropyl-7-methyl-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

2
References

675
Patents

300.0778 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 174.7
[M+Na]+ 323.06702 187.3
[M-H]- 299.07052 178.0
[M+NH4]+ 318.11162 182.2
[M+K]+ 339.04096 182.7
[M+H-H2O]+ 283.07506 164.3
[M+HCOO]- 345.07600 184.9
[M+CH3COO]- 359.09165 183.9
[M+Na-2H]- 321.05247 179.0
[M]+ 300.07725 174.9
[M]- 300.07835 174.9
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