CID 9888249

304679-75-2

Structural Information

Molecular Formula
C14H13BrNO
SMILES
C[N+]1=CC=CC=C1CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H13BrNO/c1-16-9-3-2-4-13(16)10-14(17)11-5-7-12(15)8-6-11/h2-9H,10H2,1H3/q+1
InChIKey
ABKAHMCVCKGZSX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

28
Patents

290.01804 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02532 155.4
[M+Na]+ 313.00726 162.8
[M+NH4]+ 308.05186 161.4
[M+K]+ 328.98120 161.7
[M-H]- 289.01076 159.4
[M+Na-2H]- 310.99271 162.3
[M]+ 290.01749 156.9
[M]- 290.01859 156.9
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