CID 3433089

5-bromo-4-hydroxy-2,6-dimethylnicotinic acid

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
CC1=C(C(=O)C(=C(N1)C)Br)C(=O)O
InChI
InChI=1S/C8H8BrNO3/c1-3-5(8(12)13)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)(H,12,13)
InChIKey
GXWVLFZDHVVCGO-UHFFFAOYSA-N
Compound name
5-bromo-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

244.96877 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.97605 138.8
[M+Na]+ 267.95799 152.3
[M-H]- 243.96149 142.3
[M+NH4]+ 263.00259 157.9
[M+K]+ 283.93193 140.4
[M+H-H2O]+ 227.96603 139.0
[M+HCOO]- 289.96697 156.9
[M+CH3COO]- 303.98262 186.3
[M+Na-2H]- 265.94344 143.7
[M]+ 244.96822 157.4
[M]- 244.96932 157.4
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