CID 103512298

Methyl 3-(1-methyl-1h-imidazol-5-yl)prop-2-ynoate

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CN1C=NC=C1C#CC(=O)OC
InChI
InChI=1S/C8H8N2O2/c1-10-6-9-5-7(10)3-4-8(11)12-2/h5-6H,1-2H3
InChIKey
ZXQKSYMHKIPDAO-UHFFFAOYSA-N
Compound name
methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 131.7
[M+Na]+ 187.04780 142.5
[M-H]- 163.05130 131.1
[M+NH4]+ 182.09240 149.2
[M+K]+ 203.02174 140.3
[M+H-H2O]+ 147.05584 118.3
[M+HCOO]- 209.05678 148.5
[M+CH3COO]- 223.07243 184.0
[M+Na-2H]- 185.03325 135.3
[M]+ 164.05803 128.1
[M]- 164.05913 128.1
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.