CID 137631427

Chembl4067856

Structural Information

Molecular Formula

C₁₂H₁₂FNO₂

SMILES

CC(C)C1=CC2=C(C=C1)C(=C(N2)C(=O)O)F

InChI

InChI=1S/C12H12FNO2/c1-6(2)7-3-4-8-9(5-7)14-11(10(8)13)12(15)16/h3-6,14H,1-2H3,(H,15,16)

InChIKey

BXGMUBIYPWRYHZ-UHFFFAOYSA-N

Compound name

3-fluoro-6-propan-2-yl-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 221.0852 Da
Monoisotopic Mass: 3.1
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]+	222.09248	147.7
[M+Na]+	244.07442	159.0
[M+NH4]+	239.11902	154.4
[M+K]+	260.04836	155.9
[M-H]-	220.07792	146.4
[M+Na-2H]-	242.05987	151.2
[M]+	221.08465	148.7
[M]-	221.08575	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.