CID 206064

Brn 0425117

Structural Information

Molecular Formula

C₁₄H₁₃Cl₂NO₂

SMILES

CC1=CC(=C(N1C2=C(C=C(C=C2)Cl)Cl)C)CC(=O)O

InChI

InChI=1S/C14H13Cl2NO2/c1-8-5-10(6-14(18)19)9(2)17(8)13-4-3-11(15)7-12(13)16/h3-5,7H,6H2,1-2H3,(H,18,19)

InChIKey

IFKJZCONWYLZNZ-UHFFFAOYSA-N

Compound name

2-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.03235 Da
Monoisotopic Mass: 3.8
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]+	298.039626	163.2
[M+Na]+	320.021568	174.8
[M-H]-	296.025074	167.7
[M+NH4]+	315.066173	180.4
[M+K]+	335.995508	168.1
[M+H-H2O]+	280.029610	157.8
[M+HCOO]-	342.030551	175.4
[M+CH3COO]-	356.046201	200.1
[M+Na-2H]-	318.007016	162.4
[M]+	297.03180142	168.3
[M]-	297.03289858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.