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

13
Patents

244.96877 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 138.8
[M+Na]+ 267.957988 152.3
[M-H]- 243.961494 142.3
[M+NH4]+ 263.002593 157.9
[M+K]+ 283.931928 140.4
[M+H-H2O]+ 227.966030 139.0
[M+HCOO]- 289.966971 156.9
[M+CH3COO]- 303.982621 186.3
[M+Na-2H]- 265.943436 143.7
[M]+ 244.96822142 157.4
[M]- 244.96931858 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