CID 103611

52237-19-1

Structural Information

Molecular Formula

C₁₀H₁₂FNO₂

SMILES

C1=CC(=CC=C1C(CC(=O)O)CN)F

InChI

InChI=1S/C10H12FNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

InChIKey

QWHXHLDNSXLAPX-UHFFFAOYSA-N

Compound name

4-amino-3-(4-fluorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 202
Patents: 197.0852 Da
Monoisotopic Mass: -1.5
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]+	198.092476	141.9
[M+Na]+	220.074418	148.2
[M-H]-	196.077924	142.3
[M+NH4]+	215.119023	159.8
[M+K]+	236.048358	145.7
[M+H-H2O]+	180.082460	135.0
[M+HCOO]-	242.083401	162.6
[M+CH3COO]-	256.099051	184.7
[M+Na-2H]-	218.059866	144.4
[M]+	197.08465142	138.6
[M]-	197.08574858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe