CID 129780884

Ethyl 5-cyano-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CCOC(=O)C1=CNC(=C1)C#N
InChI
InChI=1S/C8H8N2O2/c1-2-12-8(11)6-3-7(4-9)10-5-6/h3,5,10H,2H2,1H3
InChIKey
XPCQZCDVROHIFV-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 134.3
[M+Na]+ 187.04780 144.2
[M-H]- 163.05130 135.0
[M+NH4]+ 182.09240 152.5
[M+K]+ 203.02174 141.8
[M+H-H2O]+ 147.05584 121.3
[M+HCOO]- 209.05678 153.1
[M+CH3COO]- 223.07243 187.0
[M+Na-2H]- 185.03325 138.0
[M]+ 164.05803 129.6
[M]- 164.05913 129.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.