CID 130849575

Methyl 3-(pyrimidin-4-yl)prop-2-ynoate

Structural Information

Molecular Formula
C8H6N2O2
SMILES
COC(=O)C#CC1=NC=NC=C1
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)3-2-7-4-5-9-6-10-7/h4-6H,1H3
InChIKey
YSMIOFQHVDJOHB-UHFFFAOYSA-N
Compound name
methyl 3-pyrimidin-4-ylprop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.04292 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 131.0
[M+Na]+ 185.032138 140.9
[M-H]- 161.035644 130.0
[M+NH4]+ 180.076743 146.6
[M+K]+ 201.006078 138.5
[M+H-H2O]+ 145.040180 117.3
[M+HCOO]- 207.041121 147.1
[M+CH3COO]- 221.056771 182.9
[M+Na-2H]- 183.017586 137.4
[M]+ 162.04237142 126.3
[M]- 162.04346858 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.