CID 9990369

1-(2-bromopyridin-3-yl)ethan-1-one

Structural Information

Molecular Formula
C7H6BrNO
SMILES
CC(=O)C1=C(N=CC=C1)Br
InChI
InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3
InChIKey
VYJZSPNXTDPUJW-UHFFFAOYSA-N
Compound name
1-(2-bromopyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

198.96329 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.97057 130.0
[M+Na]+ 221.95251 142.4
[M-H]- 197.95601 135.5
[M+NH4]+ 216.99711 151.8
[M+K]+ 237.92645 132.2
[M+H-H2O]+ 181.96055 130.2
[M+HCOO]- 243.96149 151.0
[M+CH3COO]- 257.97714 181.7
[M+Na-2H]- 219.93796 138.7
[M]+ 198.96274 148.9
[M]- 198.96384 148.9
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

patents stripe