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]+ 301.01824 157.6
[M+Na]+ 323.00018 167.8
[M-H]- 299.00368 161.5
[M+NH4]+ 318.04478 174.4
[M+K]+ 338.97412 156.7
[M+H-H2O]+ 283.00822 156.5
[M+HCOO]- 345.00916 174.7
[M+CH3COO]- 359.02481 199.2
[M+Na-2H]- 320.98563 162.5
[M]+ 300.01041 176.1
[M]- 300.01151 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.