CID 5278560

Chembl317494

Structural Information

Molecular Formula

C₁₈H₁₉NO₄

SMILES

CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C18H19NO4/c1-4-23-17(20)10-7-15-11-14(12-19(15)2)18(21)13-5-8-16(22-3)9-6-13/h5-12H,4H2,1-3H3/b10-7+

InChIKey

LDFGJUQBISMGDL-JXMROGBWSA-N

Compound name

ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.1314 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.138676	173.0
[M+Na]+	336.120618	180.6
[M-H]-	312.124124	178.7
[M+NH4]+	331.165223	188.1
[M+K]+	352.094558	177.4
[M+H-H2O]+	296.128660	165.1
[M+HCOO]-	358.129601	195.0
[M+CH3COO]-	372.145251	206.1
[M+Na-2H]-	334.106066	172.2
[M]+	313.13085142	178.2
[M]-	313.13194858	178.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.