CID 84680121

1-(5-bromo-2-methylpyridin-3-yl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C8H8BrNO
SMILES
CC1=C(C=C(C=N1)Br)C(=O)C
InChI
InChI=1S/C8H8BrNO/c1-5-8(6(2)11)3-7(9)4-10-5/h3-4H,1-2H3
InChIKey
RUXHXSRABFBHKZ-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-methylpyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

212.97893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98621 133.9
[M+Na]+ 235.96815 146.7
[M-H]- 211.97165 139.5
[M+NH4]+ 231.01275 155.4
[M+K]+ 251.94209 136.3
[M+H-H2O]+ 195.97619 134.0
[M+HCOO]- 257.97713 154.5
[M+CH3COO]- 271.99278 185.6
[M+Na-2H]- 233.95360 141.3
[M]+ 212.97838 153.4
[M]- 212.97948 153.4
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