CID 71756324

Ethyl 1-(2-cyanoethyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C9H11N3O2
SMILES
CCOC(=O)C1=CN(N=C1)CCC#N
InChI
InChI=1S/C9H11N3O2/c1-2-14-9(13)8-6-11-12(7-8)5-3-4-10/h6-7H,2-3,5H2,1H3
InChIKey
IQBKPLDDGGVCFI-UHFFFAOYSA-N
Compound name
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.08513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.092406 138.1
[M+Na]+ 216.074348 147.6
[M-H]- 192.077854 138.3
[M+NH4]+ 211.118953 154.5
[M+K]+ 232.048288 146.1
[M+H-H2O]+ 176.082390 123.6
[M+HCOO]- 238.083331 156.7
[M+CH3COO]- 252.098981 194.5
[M+Na-2H]- 214.059796 141.9
[M]+ 193.08458142 135.9
[M]- 193.08567858 135.9
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.