CID 15091013

864674-02-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
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

No literature data available for this compound.

Patent stripe

patents stripe