CID 13024027

81971-39-3

Structural Information

Molecular Formula
C6H6BrNO
SMILES
CN1C=C(C=CC1=O)Br
InChI
InChI=1S/C6H6BrNO/c1-8-4-5(7)2-3-6(8)9/h2-4H,1H3
InChIKey
HHVFVHIUOMMWRN-UHFFFAOYSA-N
Compound name
5-bromo-1-methylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

813
Patents

186.96329 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.970566 124.6
[M+Na]+ 209.952508 138.5
[M-H]- 185.956014 130.5
[M+NH4]+ 204.997113 147.2
[M+K]+ 225.926448 128.2
[M+H-H2O]+ 169.960550 125.1
[M+HCOO]- 231.961491 146.9
[M+CH3COO]- 245.977141 179.2
[M+Na-2H]- 207.937956 134.3
[M]+ 186.96274142 144.1
[M]- 186.96383858 144.1
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