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]+ 165.065856 134.3
[M+Na]+ 187.047798 144.2
[M-H]- 163.051304 135.0
[M+NH4]+ 182.092403 152.5
[M+K]+ 203.021738 141.8
[M+H-H2O]+ 147.055840 121.3
[M+HCOO]- 209.056781 153.1
[M+CH3COO]- 223.072431 187.0
[M+Na-2H]- 185.033246 138.0
[M]+ 164.05803142 129.6
[M]- 164.05912858 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.