CID 177798212

Methyl 4-ethynyl-1-(oxan-2-yl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C12H14N2O3
SMILES
COC(=O)C1=NN(C=C1C#C)C2CCCCO2
InChI
InChI=1S/C12H14N2O3/c1-3-9-8-14(10-6-4-5-7-17-10)13-11(9)12(15)16-2/h1,8,10H,4-7H2,2H3
InChIKey
KGIBZLLLVVDQNS-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-1-(oxan-2-yl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 147.3
[M+Na]+ 257.089668 156.0
[M-H]- 233.093174 148.8
[M+NH4]+ 252.134273 160.5
[M+K]+ 273.063608 153.1
[M+H-H2O]+ 217.097710 132.7
[M+HCOO]- 279.098651 159.6
[M+CH3COO]- 293.114301 195.8
[M+Na-2H]- 255.075116 148.4
[M]+ 234.09990142 141.1
[M]- 234.10099858 141.1
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.