CID 3725261

17282-02-9

Structural Information

Molecular Formula
C6H6BrNO
SMILES
CC1=CNC(=O)C(=C1)Br
InChI
InChI=1S/C6H6BrNO/c1-4-2-5(7)6(9)8-3-4/h2-3H,1H3,(H,8,9)
InChIKey
KHBRMXVUQOVORD-UHFFFAOYSA-N
Compound name
3-bromo-5-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

186.96329 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.97057 125.9
[M+Na]+ 209.95251 139.4
[M-H]- 185.95601 130.5
[M+NH4]+ 204.99711 147.8
[M+K]+ 225.92645 128.1
[M+H-H2O]+ 169.96055 126.6
[M+HCOO]- 231.96149 146.7
[M+CH3COO]- 245.97714 176.7
[M+Na-2H]- 207.93796 135.0
[M]+ 186.96274 143.6
[M]- 186.96384 143.6
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