CID 25137682

24691-30-3

Structural Information

Molecular Formula

C₆H₅Cl₂NO₂

SMILES

CC1=C(C(=C(N1)C(=O)O)Cl)Cl

InChI

InChI=1S/C6H5Cl2NO2/c1-2-3(7)4(8)5(9-2)6(10)11/h9H,1H3,(H,10,11)

InChIKey

HIXZMJPBUJFSPJ-UHFFFAOYSA-N

Compound name

3,4-dichloro-5-methyl-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 192.96973 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]+	193.97701	133.8
[M+Na]+	215.95895	145.2
[M-H]-	191.96245	133.8
[M+NH4]+	211.00355	154.2
[M+K]+	231.93289	139.8
[M+H-H2O]+	175.96699	130.5
[M+HCOO]-	237.96793	145.6
[M+CH3COO]-	251.98358	176.1
[M+Na-2H]-	213.94440	135.8
[M]+	192.96918	135.3
[M]-	192.97028	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe