CID 79324519

3-(2,6-dichlorophenyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂

SMILES

C1=CC(=C(C(=C1)Cl)C2=C(NC=C2)C(=O)O)Cl

InChI

InChI=1S/C11H7Cl2NO2/c12-7-2-1-3-8(13)9(7)6-4-5-14-10(6)11(15)16/h1-5,14H,(H,15,16)

InChIKey

ZPVCPPDMBVXYOX-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.98538 Da
Monoisotopic Mass: 3.5
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]+	255.992656	150.5
[M+Na]+	277.974598	161.2
[M-H]-	253.978104	153.4
[M+NH4]+	273.019203	168.0
[M+K]+	293.948538	154.1
[M+H-H2O]+	237.982640	145.4
[M+HCOO]-	299.983581	162.2
[M+CH3COO]-	313.999231	186.5
[M+Na-2H]-	275.960046	152.1
[M]+	254.98483142	151.9
[M]-	254.98592858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.