CID 43380195

Methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₃

SMILES

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

InChI

InChI=1S/C10H10F3NO3/c1-16-9(15)6-2-3-7(14)8(4-6)17-5-10(11,12)13/h2-4H,5,14H2,1H3

InChIKey

OYZHTBVZZYAWAX-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 249.06128 Da
Monoisotopic Mass: 2.2
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]+	250.068556	149.2
[M+Na]+	272.050498	157.8
[M-H]-	248.054004	148.9
[M+NH4]+	267.095103	166.2
[M+K]+	288.024438	155.9
[M+H-H2O]+	232.058540	140.8
[M+HCOO]-	294.059481	169.0
[M+CH3COO]-	308.075131	194.2
[M+Na-2H]-	270.035946	152.5
[M]+	249.06073142	147.2
[M]-	249.06182858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe