CID 67025435

Methyl 3-amino-3-(4-fluorophenyl)butanoate

Structural Information

Molecular Formula

C₁₁H₁₄FNO₂

SMILES

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

InChI

InChI=1S/C11H14FNO2/c1-11(13,7-10(14)15-2)8-3-5-9(12)6-4-8/h3-6H,7,13H2,1-2H3

InChIKey

WHGGJOBSKSUZEE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 211.10086 Da
Monoisotopic Mass: 0.9
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]+	212.108136	145.6
[M+Na]+	234.090078	152.8
[M-H]-	210.093584	147.6
[M+NH4]+	229.134683	164.1
[M+K]+	250.064018	150.9
[M+H-H2O]+	194.098120	139.0
[M+HCOO]-	256.099061	167.0
[M+CH3COO]-	270.114711	189.1
[M+Na-2H]-	232.075526	150.2
[M]+	211.10031142	144.7
[M]-	211.10140858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe