CID 46736872

6-bromo-5-pivalamidonicotinic acid

Structural Information

Molecular Formula
C11H13BrN2O3
SMILES
CC(C)(C)C(=O)NC1=C(N=CC(=C1)C(=O)O)Br
InChI
InChI=1S/C11H13BrN2O3/c1-11(2,3)10(17)14-7-4-6(9(15)16)5-13-8(7)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
InChIKey
RYFWGNXFVJHQTO-UHFFFAOYSA-N
Compound name
6-bromo-5-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01096 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.018236 157.6
[M+Na]+ 323.000178 167.8
[M-H]- 299.003684 161.5
[M+NH4]+ 318.044783 174.4
[M+K]+ 338.974118 156.7
[M+H-H2O]+ 283.008220 156.5
[M+HCOO]- 345.009161 174.7
[M+CH3COO]- 359.024811 199.2
[M+Na-2H]- 320.985626 162.5
[M]+ 300.01041142 176.1
[M]- 300.01150858 176.1
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

No patent data available for this compound.