CID 3161159

226883-79-0

Structural Information

Molecular Formula

C₁₆H₁₂FNO₂

SMILES

C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)O

InChI

InChI=1S/C16H12FNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)

InChIKey

MRLLPLNNVZERDA-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]indole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 269.0852 Da
Monoisotopic Mass: 3.2
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]+	270.092476	158.2
[M+Na]+	292.074418	168.5
[M-H]-	268.077924	162.9
[M+NH4]+	287.119023	175.5
[M+K]+	308.048358	162.9
[M+H-H2O]+	252.082460	149.9
[M+HCOO]-	314.083401	179.6
[M+CH3COO]-	328.099051	170.7
[M+Na-2H]-	290.059866	162.1
[M]+	269.08465142	159.3
[M]-	269.08574858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe