CID 820423

3-acetyl-5-bromopyridine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

629
Patents

198.96329 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.970566 130.0
[M+Na]+ 221.952508 142.4
[M-H]- 197.956014 135.5
[M+NH4]+ 216.997113 151.8
[M+K]+ 237.926448 132.2
[M+H-H2O]+ 181.960550 130.2
[M+HCOO]- 243.961491 151.0
[M+CH3COO]- 257.977141 181.7
[M+Na-2H]- 219.937956 138.7
[M]+ 198.96274142 148.9
[M]- 198.96383858 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