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]+ 194.09241 138.1
[M+Na]+ 216.07435 147.6
[M-H]- 192.07785 138.3
[M+NH4]+ 211.11895 154.5
[M+K]+ 232.04829 146.1
[M+H-H2O]+ 176.08239 123.6
[M+HCOO]- 238.08333 156.7
[M+CH3COO]- 252.09898 194.5
[M+Na-2H]- 214.05980 141.9
[M]+ 193.08458 135.9
[M]- 193.08568 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.