CID 13341685

33369-29-8

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₅

SMILES

CCOC(=O)CC1=C(C(=C(N1C)C(=O)C2=CC=C(C=C2)Cl)C)C(=O)O

InChI

InChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)

InChIKey

XIUGDICADCHKIA-UHFFFAOYSA-N

Compound name

5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 363.08734 Da
Monoisotopic Mass: 3.0
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]+	364.094616	179.7
[M+Na]+	386.076558	188.8
[M-H]-	362.080064	184.9
[M+NH4]+	381.121163	193.3
[M+K]+	402.050498	184.4
[M+H-H2O]+	346.084600	173.4
[M+HCOO]-	408.085541	194.8
[M+CH3COO]-	422.101191	213.6
[M+Na-2H]-	384.062006	175.9
[M]+	363.08679142	187.0
[M]-	363.08788858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe