CID 4120055

149609-85-8

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₂

SMILES

C1=CN(C(=C1)C(=O)O)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8H2,(H,15,16)

InChIKey

QXXCWXCCYKEGPX-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 235.04001 Da
Monoisotopic Mass: 2.7
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]+	236.04729	149.1
[M+Na]+	258.02923	158.6
[M-H]-	234.03273	153.6
[M+NH4]+	253.07383	167.5
[M+K]+	274.00317	153.4
[M+H-H2O]+	218.03727	142.7
[M+HCOO]-	280.03821	167.1
[M+CH3COO]-	294.05386	186.1
[M+Na-2H]-	256.01468	152.1
[M]+	235.03946	151.2
[M]-	235.04056	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe