CID 5474819

2h-pyrrole-4-carboxylic acid, 2-[(4-ethyl-3,5-dimethyl-1h-pyrrol-2-yl)methylene]-3,5-dimethyl-, ethyl ester, (2z)-

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CCC1=C(/C(=C/C2=C(C(=C(N2)C)C(=O)OCC)C)/N=C1C)C
InChI
InChI=1S/C18H24N2O2/c1-7-14-10(3)15(19-12(14)5)9-16-11(4)17(13(6)20-16)18(21)22-8-2/h9,20H,7-8H2,1-6H3/b15-9-
InChIKey
DXXQQEAZXFNHLP-DHDCSXOGSA-N
Compound name
ethyl 5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.18378 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 173.3
[M+Na]+ 323.17300 183.3
[M-H]- 299.17650 177.5
[M+NH4]+ 318.21760 190.1
[M+K]+ 339.14694 178.4
[M+H-H2O]+ 283.18104 166.6
[M+HCOO]- 345.18198 193.6
[M+CH3COO]- 359.19763 206.0
[M+Na-2H]- 321.15845 168.6
[M]+ 300.18323 177.7
[M]- 300.18433 177.7
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.