CID 66628510

1196154-93-4

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
CC1=CN=C(C=C1Br)C(=O)O
InChI
InChI=1S/C7H6BrNO2/c1-4-3-9-6(7(10)11)2-5(4)8/h2-3H,1H3,(H,10,11)
InChIKey
QBHUWQKVSFENQT-UHFFFAOYSA-N
Compound name
4-bromo-5-methylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

214.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 133.2
[M+Na]+ 237.947408 145.8
[M-H]- 213.950914 137.6
[M+NH4]+ 232.992013 153.8
[M+K]+ 253.921348 135.2
[M+H-H2O]+ 197.955450 133.4
[M+HCOO]- 259.956391 152.9
[M+CH3COO]- 273.972041 182.2
[M+Na-2H]- 235.932856 140.6
[M]+ 214.95764142 152.0
[M]- 214.95873858 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