CID 28431626

1797551-79-1

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO₂

SMILES

COC(=O)CNCC1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H12F3NO2/c1-17-10(16)7-15-6-8-2-4-9(5-3-8)11(12,13)14/h2-5,15H,6-7H2,1H3

InChIKey

VWSAGWCWUAJWRC-UHFFFAOYSA-N

Compound name

methyl 2-[[4-(trifluoromethyl)phenyl]methylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 247.08202 Da
Monoisotopic Mass: 2.1
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]+	248.08930	150.9
[M+Na]+	270.07124	158.2
[M-H]-	246.07474	150.6
[M+NH4]+	265.11584	168.0
[M+K]+	286.04518	155.7
[M+H-H2O]+	230.07928	142.1
[M+HCOO]-	292.08022	170.7
[M+CH3COO]-	306.09587	194.6
[M+Na-2H]-	268.05669	155.2
[M]+	247.08147	148.4
[M]-	247.08257	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe