CID 3588002

68999-92-8

Structural Information

Molecular Formula

C₁₉H₂₃NO₄

SMILES

CCOC(=O)CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C

InChI

InChI=1S/C19H23NO4/c1-4-23-17(21)11-10-16-13(2)18(20-14(16)3)19(22)24-12-15-8-6-5-7-9-15/h5-9,20H,4,10-12H2,1-3H3

InChIKey

HLEKRRALEHEIDU-UHFFFAOYSA-N

Compound name

benzyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 329.16272 Da
Monoisotopic Mass: 3.6
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]+	330.169996	179.5
[M+Na]+	352.151938	185.8
[M-H]-	328.155444	183.6
[M+NH4]+	347.196543	193.3
[M+K]+	368.125878	182.2
[M+H-H2O]+	312.159980	171.5
[M+HCOO]-	374.160921	199.4
[M+CH3COO]-	388.176571	207.4
[M+Na-2H]-	350.137386	177.6
[M]+	329.16217142	183.8
[M]-	329.16326858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe