CID 18627068

406728-86-7

Structural Information

Molecular Formula

C₁₂H₁₀FNO₂

SMILES

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

InChI

InChI=1S/C12H10FNO2/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

PDFAKAUXPIKVFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 219.06955 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]+	220.07683	144.8
[M+Na]+	242.05877	153.6
[M-H]-	218.06227	148.2
[M+NH4]+	237.10337	163.0
[M+K]+	258.03271	149.9
[M+H-H2O]+	202.06681	137.0
[M+HCOO]-	264.06775	166.5
[M+CH3COO]-	278.08340	185.0
[M+Na-2H]-	240.04422	147.8
[M]+	219.06900	143.9
[M]-	219.07010	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe