CID 459734

Dibromo-hydroxy-methyl-[?]one

Structural Information

Molecular Formula
C17H9Br2NO2
SMILES
CN1C(=O)C=C2C3=CC=CC=C3C(=O)C4=C2C1=C(C=C4Br)Br
InChI
InChI=1S/C17H9Br2NO2/c1-20-13(21)6-10-8-4-2-3-5-9(8)17(22)15-11(18)7-12(19)16(20)14(10)15/h2-7H,1H3
InChIKey
OXRFFKNOIFUTLR-UHFFFAOYSA-N
Compound name
10,12-dibromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.9 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.90728 165.5
[M+Na]+ 439.88922 177.8
[M-H]- 415.89272 173.2
[M+NH4]+ 434.93382 182.6
[M+K]+ 455.86316 163.2
[M+H-H2O]+ 399.89726 172.7
[M+HCOO]- 461.89820 177.4
[M+CH3COO]- 475.91385 178.4
[M+Na-2H]- 437.87467 172.7
[M]+ 416.89945 201.7
[M]- 416.90055 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.