CID 121603388

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

Structural Information

Molecular Formula
C8H8BrNO
SMILES
CCC(=O)C1=C(C=CC=N1)Br
InChI
InChI=1S/C8H8BrNO/c1-2-7(11)8-6(9)4-3-5-10-8/h3-5H,2H2,1H3
InChIKey
KKSZEUMHQXPTDY-UHFFFAOYSA-N
Compound name
1-(3-bromopyridin-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.97893 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98621 134.7
[M+Na]+ 235.96815 146.7
[M-H]- 211.97165 140.0
[M+NH4]+ 231.01275 155.9
[M+K]+ 251.94209 136.3
[M+H-H2O]+ 195.97619 134.7
[M+HCOO]- 257.97713 155.4
[M+CH3COO]- 271.99278 184.5
[M+Na-2H]- 233.95360 142.8
[M]+ 212.97838 153.9
[M]- 212.97948 153.9
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

No patent data available for this compound.