CID 26967545

5-bromo-2-cyanonicotinic acid

Structural Information

Molecular Formula
C7H3BrN2O2
SMILES
C1=C(C=NC(=C1C(=O)O)C#N)Br
InChI
InChI=1S/C7H3BrN2O2/c8-4-1-5(7(11)12)6(2-9)10-3-4/h1,3H,(H,11,12)
InChIKey
ZXMOKCFTQRVZOP-UHFFFAOYSA-N
Compound name
5-bromo-2-cyanopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.93779 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.945066 133.0
[M+Na]+ 248.927008 146.9
[M-H]- 224.930514 135.5
[M+NH4]+ 243.971613 150.8
[M+K]+ 264.900948 136.0
[M+H-H2O]+ 208.935050 125.9
[M+HCOO]- 270.935991 151.5
[M+CH3COO]- 284.951641 195.0
[M+Na-2H]- 246.912456 139.8
[M]+ 225.93724142 144.8
[M]- 225.93833858 144.8
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