CID 13024025

81971-38-2

Structural Information

Molecular Formula
C6H6BrNO
SMILES
CN1C=CC=C(C1=O)Br
InChI
InChI=1S/C6H6BrNO/c1-8-4-2-3-5(7)6(8)9/h2-4H,1H3
InChIKey
HKLQWLOMEUJSOR-UHFFFAOYSA-N
Compound name
3-bromo-1-methylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

186.96329 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe