CID 118462

33369-28-7

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₅

SMILES

CC1=C(N(C(=C1C(=O)O)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H14ClNO5/c1-8-13(16(22)23)11(7-12(19)20)18(2)14(8)15(21)9-3-5-10(17)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)(H,22,23)

InChIKey

DPCBHULRLBCPAE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 335.05606 Da
Monoisotopic Mass: 2.4
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]+	336.063336	170.7
[M+Na]+	358.045278	180.2
[M-H]-	334.048784	174.8
[M+NH4]+	353.089883	184.7
[M+K]+	374.019218	175.5
[M+H-H2O]+	318.053320	165.0
[M+HCOO]-	380.054261	185.0
[M+CH3COO]-	394.069911	206.1
[M+Na-2H]-	356.030726	167.5
[M]+	335.05551142	175.6
[M]-	335.05660858	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe