CID 2769454

181519-32-4

Structural Information

Molecular Formula

C₁₀H₁₂FNO₂

SMILES

COC(=O)CC(C1=CC=C(C=C1)F)N

InChI

InChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3

InChIKey

BULPFQGZGPHEBO-UHFFFAOYSA-N

Compound name

methyl 3-amino-3-(4-fluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 197.0852 Da
Monoisotopic Mass: 0.7
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]+	198.09248	141.6
[M+Na]+	220.07442	148.5
[M-H]-	196.07792	143.5
[M+NH4]+	215.11902	160.4
[M+K]+	236.04836	146.9
[M+H-H2O]+	180.08246	134.6
[M+HCOO]-	242.08340	163.9
[M+CH3COO]-	256.09905	186.6
[M+Na-2H]-	218.05987	144.7
[M]+	197.08465	140.2
[M]-	197.08575	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe