CID 3010852

Bromo(ethoxy)[?]one

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
CCOC1=NC2C3C(=C1Br)C=CN=C3C4=CC=CC=C4C2=O
InChI
InChI=1S/C17H13BrN2O2/c1-2-22-17-13(18)11-7-8-19-14-9-5-3-4-6-10(9)16(21)15(20-17)12(11)14/h3-8,12,15H,2H2,1H3
InChIKey
SJYBIEGNBRYHLL-UHFFFAOYSA-N
Compound name
12-bromo-11-ethoxy-10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,12,14-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.01605 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02333 175.3
[M+Na]+ 379.00527 187.6
[M-H]- 355.00877 180.7
[M+NH4]+ 374.04987 192.7
[M+K]+ 394.97921 175.5
[M+H-H2O]+ 339.01331 172.8
[M+HCOO]- 401.01425 189.0
[M+CH3COO]- 415.02990 187.6
[M+Na-2H]- 376.99072 183.4
[M]+ 356.01550 196.0
[M]- 356.01660 196.0
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

No patent data available for this compound.