CID 5577041

Tert-butyl 5-(2-cyano-3-ethoxy-3-oxo-1-propenyl)-3,4-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CCOC(=O)/C(=C/C1=C(C(=C(N1)C(=O)OC(C)(C)C)C)C)/C#N
InChI
InChI=1S/C17H22N2O4/c1-7-22-15(20)12(9-18)8-13-10(2)11(3)14(19-13)16(21)23-17(4,5)6/h8,19H,7H2,1-6H3/b12-8+
InChIKey
JAZFJERTDLUDPL-XYOKQWHBSA-N
Compound name
tert-butyl 5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

318.15796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 171.2
[M+Na]+ 341.14718 178.3
[M+NH4]+ 336.19178 171.5
[M+K]+ 357.12112 174.3
[M-H]- 317.15068 161.1
[M+Na-2H]- 339.13263 169.1
[M]+ 318.15741 168.0
[M]- 318.15851 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.