CID 254248

Methyl pyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c1-10-6(9)5-2-3-7-4-8-5/h2-4H,1H3

InChIKey

GXZQHMHLHHUHAM-UHFFFAOYSA-N

Compound name

methyl pyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 692
Patents: 138.04292 Da
Monoisotopic Mass: -0.3
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]+	139.050196	124.4
[M+Na]+	161.032138	133.3
[M-H]-	137.035644	125.6
[M+NH4]+	156.076743	143.4
[M+K]+	177.006078	132.8
[M+H-H2O]+	121.040180	117.4
[M+HCOO]-	183.041121	147.1
[M+CH3COO]-	197.056771	171.0
[M+Na-2H]-	159.017586	133.2
[M]+	138.04237142	125.8
[M]-	138.04346858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe