CID 73776233

1609522-33-9

Structural Information

Molecular Formula
C15H18Br2N4
SMILES
CC1=C2C3=C(CCCN3C(=N2)N4CCNCC4)C(=C1Br)Br
InChI
InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3
InChIKey
FSBMCTDYWXIBLM-UHFFFAOYSA-N
Compound name
6,7-dibromo-5-methyl-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

90
Patents

411.9898 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.99708 168.5
[M+Na]+ 434.97902 178.4
[M-H]- 410.98252 173.3
[M+NH4]+ 430.02362 182.9
[M+K]+ 450.95296 163.0
[M+H-H2O]+ 394.98706 175.9
[M+HCOO]- 456.98800 175.8
[M+CH3COO]- 471.00365 179.3
[M+Na-2H]- 432.96447 172.5
[M]+ 411.98925 199.6
[M]- 411.99035 199.6
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