CID 519012

Methyl 3-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula

C₉H₇F₃O₃

SMILES

COC(=O)C1=CC(=CC=C1)OC(F)(F)F

InChI

InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3

InChIKey

YWSQRIKZJLRGPT-UHFFFAOYSA-N

Compound name

methyl 3-(trifluoromethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 220.03473 Da
Monoisotopic Mass: 3.4
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]+	221.04201	148.8
[M+Na]+	243.02395	157.5
[M+NH4]+	238.06855	153.7
[M+K]+	258.99789	153.2
[M-H]-	219.02745	144.9
[M+Na-2H]-	241.00940	152.3
[M]+	220.03418	148.6
[M]-	220.03528	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe