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

0
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]+ 319.165236 177.8
[M+Na]+ 341.147178 185.9
[M-H]- 317.150684 178.6
[M+NH4]+ 336.191783 190.9
[M+K]+ 357.121118 183.5
[M+H-H2O]+ 301.155220 165.1
[M+HCOO]- 363.156161 191.5
[M+CH3COO]- 377.171811 215.7
[M+Na-2H]- 339.132626 174.8
[M]+ 318.15741142 176.2
[M]- 318.15850858 176.2
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.