CID 45790831

Methyl 5-bromopyrimidine-2-carboxylate

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

COC(=O)C1=NC=C(C=N1)Br

InChI

InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3

InChIKey

XILAKTMDKMVJQV-UHFFFAOYSA-N

Compound name

methyl 5-bromopyrimidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 387
Patents: 215.95345 Da
Monoisotopic Mass: 0.0
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	134.6
[M+Na]+	238.94267	138.2
[M+NH4]+	233.98727	138.4
[M+K]+	254.91661	139.3
[M-H]-	214.94617	133.6
[M+Na-2H]-	236.92812	138.3
[M]+	215.95290	133.5
[M]-	215.95400	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe