CID 4739105

Ethyl 5-amino-1-(2-cyanoethyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCOC(=O)C1=C(N(N=C1)CCC#N)N
InChI
InChI=1S/C9H12N4O2/c1-2-15-9(14)7-6-12-13(8(7)11)5-3-4-10/h6H,2-3,5,11H2,1H3
InChIKey
LHWXEAUTYKWYFJ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-(2-cyanoethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.09602 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 143.0
[M+Na]+ 231.08524 152.2
[M-H]- 207.08874 143.0
[M+NH4]+ 226.12984 158.5
[M+K]+ 247.05918 150.7
[M+H-H2O]+ 191.09328 128.3
[M+HCOO]- 253.09422 161.8
[M+CH3COO]- 267.10987 199.5
[M+Na-2H]- 229.07069 145.4
[M]+ 208.09547 139.3
[M]- 208.09657 139.3
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.