CID 378074

2-bromoleptoclinidinone

Structural Information

Molecular Formula
C18H8BrN3O
SMILES
C1=CC2=C(C3=NC=CC4=C5C=CC(=CC5=NC(=C43)C2=O)Br)N=C1
InChI
InChI=1S/C18H8BrN3O/c19-9-3-4-10-11-5-7-21-16-14(11)17(22-13(10)8-9)18(23)12-2-1-6-20-15(12)16/h1-8H
InChIKey
CPXBDTZAJSRIKJ-UHFFFAOYSA-N
Compound name
5-bromo-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

360.98508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99236 175.9
[M+Na]+ 383.97430 190.4
[M-H]- 359.97780 181.6
[M+NH4]+ 379.01890 192.4
[M+K]+ 399.94824 177.1
[M+H-H2O]+ 343.98234 172.4
[M+HCOO]- 405.98328 190.1
[M+CH3COO]- 419.99893 188.4
[M+Na-2H]- 381.95975 187.8
[M]+ 360.98453 197.0
[M]- 360.98563 197.0
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