CID 463145

Dipyridodiazepinone deriv. 18

Structural Information

Molecular Formula
C15H13BrN4O
SMILES
CN1C2=C(N=C(C=C2)Br)N(C3=C(C1=O)C=CC=N3)C4CC4
InChI
InChI=1S/C15H13BrN4O/c1-19-11-6-7-12(16)18-14(11)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3
InChIKey
OSCVHOFAXPMNHC-UHFFFAOYSA-N
Compound name
5-bromo-2-cyclopropyl-9-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

1
References

0
Patents

344.02728 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03456 177.4
[M+Na]+ 367.01650 191.6
[M-H]- 343.02000 184.8
[M+NH4]+ 362.06110 187.1
[M+K]+ 382.99044 181.8
[M+H-H2O]+ 327.02454 174.0
[M+HCOO]- 389.02548 191.5
[M+CH3COO]- 403.04113 188.7
[M+Na-2H]- 365.00195 183.3
[M]+ 344.02673 194.3
[M]- 344.02783 194.3
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

No patent data available for this compound.