CID 118877896

2092511-19-6

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
C1=CN(C(=O)C=C1Br)CC(=O)O
InChI
InChI=1S/C7H6BrNO3/c8-5-1-2-9(4-7(11)12)6(10)3-5/h1-3H,4H2,(H,11,12)
InChIKey
INCAMIFWGMKSNK-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-oxopyridin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.95311 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.96039 134.5
[M+Na]+ 253.94233 147.2
[M-H]- 229.94583 138.9
[M+NH4]+ 248.98693 154.3
[M+K]+ 269.91627 136.4
[M+H-H2O]+ 213.95037 134.4
[M+HCOO]- 275.95131 154.5
[M+CH3COO]- 289.96696 183.4
[M+Na-2H]- 251.92778 141.8
[M]+ 230.95256 153.9
[M]- 230.95366 153.9
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