CID 57347101

1211526-84-9

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
CC1=C(C=CN=C1C(=O)O)Br
InChI
InChI=1S/C7H6BrNO2/c1-4-5(8)2-3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
NBJMGJHLRQKYKX-UHFFFAOYSA-N
Compound name
4-bromo-3-methylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

214.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96547 133.2
[M+Na]+ 237.94741 145.8
[M-H]- 213.95091 137.6
[M+NH4]+ 232.99201 153.8
[M+K]+ 253.92135 135.2
[M+H-H2O]+ 197.95545 133.4
[M+HCOO]- 259.95639 152.9
[M+CH3COO]- 273.97204 182.2
[M+Na-2H]- 235.93286 140.6
[M]+ 214.95764 152.0
[M]- 214.95874 152.0
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