CID 25067388

Methyl 4-amino-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

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

InChI

InChI=1S/C9H8F3NO2/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4H,13H2,1H3

InChIKey

CLKBQIFUKHNMQY-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 219.05072 Da
Monoisotopic Mass: 2.0
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]+	220.05800	147.9
[M+Na]+	242.03994	155.9
[M+NH4]+	237.08454	152.6
[M+K]+	258.01388	152.0
[M-H]-	218.04344	144.5
[M+Na-2H]-	240.02539	151.0
[M]+	219.05017	147.6
[M]-	219.05127	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe