CID 3007738

Chembl167668

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CNC=C2
InChI
InChI=1S/C18H21NO4/c1-2-22-18(21)14-6-8-16(9-7-14)23-12-4-3-5-17(20)15-10-11-19-13-15/h6-11,13,19H,2-5,12H2,1H3
InChIKey
HZPWGRSEDAMALN-UHFFFAOYSA-N
Compound name
ethyl 4-[5-oxo-5-(1H-pyrrol-3-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 175.6
[M+Na]+ 338.13628 180.4
[M-H]- 314.13978 179.0
[M+NH4]+ 333.18088 189.2
[M+K]+ 354.11022 176.9
[M+H-H2O]+ 298.14432 167.1
[M+HCOO]- 360.14526 195.8
[M+CH3COO]- 374.16091 202.6
[M+Na-2H]- 336.12173 175.5
[M]+ 315.14651 178.8
[M]- 315.14761 178.8
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.