CID 46864158

1336955-89-5

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1CC(=O)C2=C1C=C(C=N2)Br
InChI
InChI=1S/C8H6BrNO/c9-6-3-5-1-2-7(11)8(5)10-4-6/h3-4H,1-2H2
InChIKey
TWEMEGANYJCTRY-UHFFFAOYSA-N
Compound name
3-bromo-5,6-dihydrocyclopenta[b]pyridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

210.96329 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 136.2
[M+Na]+ 233.95251 149.7
[M-H]- 209.95601 142.7
[M+NH4]+ 228.99711 160.4
[M+K]+ 249.92645 139.1
[M+H-H2O]+ 193.96055 136.9
[M+HCOO]- 255.96149 157.2
[M+CH3COO]- 269.97714 182.6
[M+Na-2H]- 231.93796 144.1
[M]+ 210.96274 154.6
[M]- 210.96384 154.6
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