CID 137944000

2260936-58-9

Structural Information

Molecular Formula
C9H10N2O2
SMILES
CCOC(=O)C1=C(N(N=C1)C)C#C
InChI
InChI=1S/C9H10N2O2/c1-4-8-7(6-10-11(8)3)9(12)13-5-2/h1,6H,5H2,2-3H3
InChIKey
GFYYDBHRTGUWRJ-UHFFFAOYSA-N
Compound name
ethyl 5-ethynyl-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.07423 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 134.3
[M+Na]+ 201.06345 145.3
[M-H]- 177.06695 133.9
[M+NH4]+ 196.10805 151.4
[M+K]+ 217.03739 143.0
[M+H-H2O]+ 161.07149 121.0
[M+HCOO]- 223.07243 150.8
[M+CH3COO]- 237.08808 188.9
[M+Na-2H]- 199.04890 136.9
[M]+ 178.07368 131.6
[M]- 178.07478 131.6
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.