CID 75488077

Methyl 2-(pyrimidin-5-yl)acetate

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

COC(=O)CC1=CN=CN=C1

InChI

InChI=1S/C7H8N2O2/c1-11-7(10)2-6-3-8-5-9-4-6/h3-5H,2H2,1H3

InChIKey

KNCQCFXYHUPWFN-UHFFFAOYSA-N

Compound name

methyl 2-pyrimidin-5-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 152.05858 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]+	153.065856	129.1
[M+Na]+	175.047798	137.5
[M-H]-	151.051304	130.1
[M+NH4]+	170.092403	147.4
[M+K]+	191.021738	136.7
[M+H-H2O]+	135.055840	121.8
[M+HCOO]-	197.056781	151.4
[M+CH3COO]-	211.072431	174.0
[M+Na-2H]-	173.033246	137.3
[M]+	152.05803142	130.8
[M]-	152.05912858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe