CID 86693066

1451085-14-5

Structural Information

Molecular Formula
C11H10BrNO
SMILES
C1C2CC1NC(=O)C3=C2C=CC(=C3)Br
InChI
InChI=1S/C11H10BrNO/c12-7-1-2-9-6-3-8(4-6)13-11(14)10(9)5-7/h1-2,5-6,8H,3-4H2,(H,13,14)
InChIKey
YDQAWSYIQGVXML-UHFFFAOYSA-N
Compound name
5-bromo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

250.99458 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.001856 158.2
[M+Na]+ 273.983798 169.8
[M-H]- 249.987304 163.8
[M+NH4]+ 269.028403 174.0
[M+K]+ 289.957738 162.1
[M+H-H2O]+ 233.991840 160.7
[M+HCOO]- 295.992781 169.2
[M+CH3COO]- 310.008431 169.5
[M+Na-2H]- 271.969246 167.1
[M]+ 250.99403142 177.3
[M]- 250.99512858 177.3
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

patents stripe