CID 12688454

Methyl 4-ethynyl-1-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CN1C(=C(C=N1)C#C)C(=O)OC
InChI
InChI=1S/C8H8N2O2/c1-4-6-5-9-10(2)7(6)8(11)12-3/h1,5H,2-3H3
InChIKey
GIWHPAMRFXTRDO-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-1-methylpyrazole-5-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]+ 165.065856 130.3
[M+Na]+ 187.047798 141.7
[M-H]- 163.051304 130.0
[M+NH4]+ 182.092403 147.9
[M+K]+ 203.021738 139.6
[M+H-H2O]+ 147.055840 117.2
[M+HCOO]- 209.056781 147.1
[M+CH3COO]- 223.072431 186.2
[M+Na-2H]- 185.033246 133.3
[M]+ 164.05803142 127.2
[M]- 164.05912858 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.