CID 520447

Methyl 4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₉H₇F₃O₂

SMILES

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

InChI

InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3

InChIKey

VAZWXPJOOFSNLB-UHFFFAOYSA-N

Compound name

methyl 4-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 561
Patents: 204.03981 Da
Monoisotopic Mass: 3.2
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]+	205.04709	146.0
[M+Na]+	227.02903	155.2
[M+NH4]+	222.07363	151.5
[M+K]+	243.00297	150.4
[M-H]-	203.03253	142.6
[M+Na-2H]-	225.01448	150.0
[M]+	204.03926	146.1
[M]-	204.04036	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe