CID 87417918

2418703-94-1

Structural Information

Molecular Formula
C7H4BrNO3
SMILES
C1=CC(=NC=C1C(=O)C(=O)O)Br
InChI
InChI=1S/C7H4BrNO3/c8-5-2-1-4(3-9-5)6(10)7(11)12/h1-3H,(H,11,12)
InChIKey
UOCIQQTVUDPUFQ-UHFFFAOYSA-N
Compound name
2-(6-bromopyridin-3-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

228.93745 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.94473 135.1
[M+Na]+ 251.92667 146.6
[M-H]- 227.93017 139.2
[M+NH4]+ 246.97127 154.5
[M+K]+ 267.90061 136.3
[M+H-H2O]+ 211.93471 134.9
[M+HCOO]- 273.93565 154.2
[M+CH3COO]- 287.95130 183.0
[M+Na-2H]- 249.91212 141.9
[M]+ 228.93690 153.5
[M]- 228.93800 153.5
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