CID 3433089

Schembl23147143

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: 4
Patents: 244.96877 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.97605	142.2
[M+Na]+	267.95799	145.3
[M+NH4]+	263.00259	145.1
[M+K]+	283.93193	147.1
[M-H]-	243.96149	140.4
[M+Na-2H]-	265.94344	143.5
[M]+	244.96822	140.7
[M]-	244.96932	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe