CID 15091013

864674-02-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

198.96329 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe