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-methyl-3-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

212.97893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.986206 133.9
[M+Na]+ 235.968148 146.7
[M-H]- 211.971654 139.5
[M+NH4]+ 231.012753 155.4
[M+K]+ 251.942088 136.3
[M+H-H2O]+ 195.976190 134.0
[M+HCOO]- 257.977131 154.5
[M+CH3COO]- 271.992781 185.6
[M+Na-2H]- 233.953596 141.3
[M]+ 212.97838142 153.4
[M]- 212.97947858 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