CID 3560140

Benzyl 5-acetoxymethyl-4-ethyl-3-methyl-2-pyrrolecarboxylate

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)COC(=O)C
InChI
InChI=1S/C18H21NO4/c1-4-15-12(2)17(19-16(15)11-22-13(3)20)18(21)23-10-14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3
InChIKey
HIYOQIJVBORQDB-UHFFFAOYSA-N
Compound name
benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

315.14706 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 175.8
[M+Na]+ 338.13628 186.6
[M+NH4]+ 333.18088 181.1
[M+K]+ 354.11022 183.1
[M-H]- 314.13978 176.6
[M+Na-2H]- 336.12173 180.0
[M]+ 315.14651 177.3
[M]- 315.14761 177.3
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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