CID 3857832

150000-18-3

Structural Information

Molecular Formula
C15H12BrNO2
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC(=CC=C4)Br
InChI
InChI=1S/C15H12BrNO2/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(17)19/h1-5,7-9,12-13H,6H2
InChIKey
UCSQPCJPUUPAPF-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.00513 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01241 172.1
[M+Na]+ 339.99435 185.7
[M-H]- 315.99785 181.7
[M+NH4]+ 335.03895 197.1
[M+K]+ 355.96829 174.4
[M+H-H2O]+ 300.00239 173.8
[M+HCOO]- 362.00333 190.8
[M+CH3COO]- 376.01898 186.7
[M+Na-2H]- 337.97980 172.3
[M]+ 317.00458 191.3
[M]- 317.00568 191.3
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.