CID 256210

100707-39-9

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

CC1=NC=C(C(=N1)C(=O)O)Br

InChI

InChI=1S/C6H5BrN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)

InChIKey

MDERWSRHRJUWNS-UHFFFAOYSA-N

Compound name

5-bromo-2-methylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
Patents: 215.95345 Da
Monoisotopic Mass: 1.2
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]+	216.96073	131.8
[M+Na]+	238.94267	144.8
[M-H]-	214.94617	135.0
[M+NH4]+	233.98727	151.1
[M+K]+	254.91661	134.2
[M+H-H2O]+	198.95071	131.5
[M+HCOO]-	260.95165	150.6
[M+CH3COO]-	274.96730	182.0
[M+Na-2H]-	236.92812	139.8
[M]+	215.95290	150.7
[M]-	215.95400	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe