CID 49820754

Methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO₂

SMILES

COC(=O)CC(CC1=CC(=C(C=C1F)F)F)N

InChI

InChI=1S/C11H12F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7H,2,4,15H2,1H3

InChIKey

AWFWTEYDIPQVSG-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 247.08202 Da
Monoisotopic Mass: 1.4
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]+	248.089296	150.8
[M+Na]+	270.071238	159.2
[M-H]-	246.074744	150.5
[M+NH4]+	265.115843	168.0
[M+K]+	286.045178	156.6
[M+H-H2O]+	230.079280	142.1
[M+HCOO]-	292.080221	170.5
[M+CH3COO]-	306.095871	197.6
[M+Na-2H]-	268.056686	150.7
[M]+	247.08147142	148.1
[M]-	247.08256858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe