CID 698834

Benzyl 4-ethyl-5-formyl-3-methyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C16H17NO3
SMILES
CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O
InChI
InChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKey
XVXYAGCYQBAFHM-UHFFFAOYSA-N
Compound name
benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

271.12085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 164.1
[M+Na]+ 294.11007 176.3
[M+NH4]+ 289.15467 170.5
[M+K]+ 310.08401 171.7
[M-H]- 270.11357 165.8
[M+Na-2H]- 292.09552 169.6
[M]+ 271.12030 166.1
[M]- 271.12140 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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