CID 135959531

2-methyl-3-ethoxycarbonyl-5-(2-cyano-3-amino-3-piperidinoprop-2-enylidene)-2-pyrrolin-4-one

Structural Information

Molecular Formula
C17H22N4O3
SMILES
CCOC(=O)C1=C(NC(=C1O)/C=C(/C#N)\C(=N)N2CCCCC2)C
InChI
InChI=1S/C17H22N4O3/c1-3-24-17(23)14-11(2)20-13(15(14)22)9-12(10-18)16(19)21-7-5-4-6-8-21/h9,19-20,22H,3-8H2,1-2H3/b12-9-,19-16?
InChIKey
HTXYHIFIIMXPPI-KXKVSBCVSA-N
Compound name
ethyl 5-[(Z)-2-cyano-3-imino-3-piperidin-1-ylprop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1692 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17648 181.3
[M+Na]+ 353.15842 186.2
[M-H]- 329.16192 180.9
[M+NH4]+ 348.20302 190.7
[M+K]+ 369.13236 181.3
[M+H-H2O]+ 313.16646 166.2
[M+HCOO]- 375.16740 191.6
[M+CH3COO]- 389.18305 216.5
[M+Na-2H]- 351.14387 176.6
[M]+ 330.16865 170.8
[M]- 330.16975 170.8
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.