CID 18470237

866621-24-1

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

COC(=O)/C=C/C1=CN=CN=C1

InChI

InChI=1S/C8H8N2O2/c1-12-8(11)3-2-7-4-9-6-10-5-7/h2-6H,1H3/b3-2+

InChIKey

XGHMTMQOSKKDGC-NSCUHMNNSA-N

Compound name

methyl (E)-3-pyrimidin-5-ylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 164.05858 Da
Monoisotopic Mass: 0.5
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]+	165.065856	132.7
[M+Na]+	187.047798	141.0
[M-H]-	163.051304	133.6
[M+NH4]+	182.092403	150.5
[M+K]+	203.021738	139.4
[M+H-H2O]+	147.055840	125.3
[M+HCOO]-	209.056781	154.9
[M+CH3COO]-	223.072431	175.4
[M+Na-2H]-	185.033246	140.4
[M]+	164.05803142	133.9
[M]-	164.05912858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe