CID 43477103

1155078-77-5

Structural Information

Molecular Formula

C₁₂H₁₀FNO₂

SMILES

C1=CC(=CC(=C1)F)CN2C=CC=C2C(=O)O

InChI

InChI=1S/C12H10FNO2/c13-10-4-1-3-9(7-10)8-14-6-2-5-11(14)12(15)16/h1-7H,8H2,(H,15,16)

InChIKey

OLBJGTGSRYKNOI-UHFFFAOYSA-N

Compound name

1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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]+	220.076826	144.8
[M+Na]+	242.058768	153.6
[M-H]-	218.062274	148.2
[M+NH4]+	237.103373	163.0
[M+K]+	258.032708	149.9
[M+H-H2O]+	202.066810	137.0
[M+HCOO]-	264.067751	166.5
[M+CH3COO]-	278.083401	185.0
[M+Na-2H]-	240.044216	147.8
[M]+	219.06900142	143.9
[M]-	219.07009858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe