CID 16227494

4,5-dichloro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₅H₃Cl₂NO₂

SMILES

C1=C(NC(=C1Cl)Cl)C(=O)O

InChI

InChI=1S/C5H3Cl2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)

InChIKey

MNMMKOBJLQMWLQ-UHFFFAOYSA-N

Compound name

4,5-dichloro-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 178.95409 Da
Monoisotopic Mass: 2.2
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]+	179.96137	129.7
[M+Na]+	201.94331	140.7
[M-H]-	177.94681	129.5
[M+NH4]+	196.98791	150.3
[M+K]+	217.91725	135.4
[M+H-H2O]+	161.95135	126.3
[M+HCOO]-	223.95229	141.9
[M+CH3COO]-	237.96794	171.9
[M+Na-2H]-	199.92876	132.9
[M]+	178.95354	130.5
[M]-	178.95464	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe