CID 146154983

Ethyl 4-ethynyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CCOC(=O)C1=C(C=NN1)C#C
InChI
InChI=1S/C8H8N2O2/c1-3-6-5-9-10-7(6)8(11)12-4-2/h1,5H,4H2,2H3,(H,9,10)
InChIKey
WVFHDUIGVZZZPJ-UHFFFAOYSA-N
Compound name
ethyl 4-ethynyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 132.9
[M+Na]+ 187.047798 143.1
[M-H]- 163.051304 131.0
[M+NH4]+ 182.092403 149.5
[M+K]+ 203.021738 140.1
[M+H-H2O]+ 147.055840 119.6
[M+HCOO]- 209.056781 148.2
[M+CH3COO]- 223.072431 182.8
[M+Na-2H]- 185.033246 135.9
[M]+ 164.05803142 127.7
[M]- 164.05912858 127.7
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.