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]+ 165.06586 132.9
[M+Na]+ 187.04780 143.1
[M-H]- 163.05130 131.0
[M+NH4]+ 182.09240 149.5
[M+K]+ 203.02174 140.1
[M+H-H2O]+ 147.05584 119.6
[M+HCOO]- 209.05678 148.2
[M+CH3COO]- 223.07243 182.8
[M+Na-2H]- 185.03325 135.9
[M]+ 164.05803 127.7
[M]- 164.05913 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.