CID 213323

26165-62-8

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂

SMILES

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

InChI

InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(13(16)17)5-6-11(12)14/h3-7H,1-2H3,(H,16,17)

InChIKey

RDTROARYSPBJMT-UHFFFAOYSA-N

Compound name

4-chloro-3-(2,5-dimethylpyrrol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 249.05565 Da
Monoisotopic Mass: 3.3
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]+	250.06293	153.4
[M+Na]+	272.04487	167.9
[M+NH4]+	267.08947	161.5
[M+K]+	288.01881	162.9
[M-H]-	248.04837	156.1
[M+Na-2H]-	270.03032	160.2
[M]+	249.05510	156.5
[M]-	249.05620	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe