CID 19868782

Methyl 2-fluoropyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₆H₅FN₂O₂

SMILES

COC(=O)C1=NC(=NC=C1)F

InChI

InChI=1S/C6H5FN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3

InChIKey

YSYMXRAUYDSKAU-UHFFFAOYSA-N

Compound name

methyl 2-fluoropyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 291
Patents: 156.03351 Da
Monoisotopic Mass: 0.8
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]+	157.040786	126.5
[M+Na]+	179.022728	136.3
[M-H]-	155.026234	126.7
[M+NH4]+	174.067333	145.0
[M+K]+	194.996668	135.4
[M+H-H2O]+	139.030770	118.7
[M+HCOO]-	201.031711	148.1
[M+CH3COO]-	215.047361	174.8
[M+Na-2H]-	177.008176	134.0
[M]+	156.03296142	127.1
[M]-	156.03405858	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe