CID 70701151

Methyl 2-bromopyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

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

InChI

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

InChIKey

OAKFMNMNMOCFFO-UHFFFAOYSA-N

Compound name

methyl 2-bromopyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 215.95345 Da
Monoisotopic Mass: 1.4
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]+	216.960726	131.3
[M+Na]+	238.942668	144.0
[M-H]-	214.946174	135.5
[M+NH4]+	233.987273	151.1
[M+K]+	254.916608	134.4
[M+H-H2O]+	198.950710	130.7
[M+HCOO]-	260.951651	151.6
[M+CH3COO]-	274.967301	182.7
[M+Na-2H]-	236.928116	140.6
[M]+	215.95290142	151.6
[M]-	215.95399858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe