CID 66509423

1354704-40-7

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CN1C=C(C(=N1)C(=O)OC)C#C
InChI
InChI=1S/C8H8N2O2/c1-4-6-5-10(2)9-7(6)8(11)12-3/h1,5H,2-3H3
InChIKey
WONDBSBPEJBIOM-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-1-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 130.3
[M+Na]+ 187.04780 141.7
[M-H]- 163.05130 130.0
[M+NH4]+ 182.09240 147.9
[M+K]+ 203.02174 139.6
[M+H-H2O]+ 147.05584 117.2
[M+HCOO]- 209.05678 147.1
[M+CH3COO]- 223.07243 186.2
[M+Na-2H]- 185.03325 133.3
[M]+ 164.05803 127.2
[M]- 164.05913 127.2
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.