CID 10401718

95299-16-4

Structural Information

Molecular Formula

C₁₁H₈F₆O₂

SMILES

COC(=O)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C11H8F6O2/c1-19-9(18)4-6-2-7(10(12,13)14)5-8(3-6)11(15,16)17/h2-3,5H,4H2,1H3

InChIKey

URDXSDHDNSBKHI-UHFFFAOYSA-N

Compound name

methyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 286.04285 Da
Monoisotopic Mass: 3.5
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]+	287.05013	154.5
[M+Na]+	309.03207	164.3
[M-H]-	285.03557	151.0
[M+NH4]+	304.07667	170.5
[M+K]+	325.00601	161.2
[M+H-H2O]+	269.04011	144.2
[M+HCOO]-	331.04105	168.4
[M+CH3COO]-	345.05670	199.3
[M+Na-2H]-	307.01752	157.0
[M]+	286.04230	148.6
[M]-	286.04340	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe