CID 18925654

178748-05-5

Structural Information

Molecular Formula

C₉H₆F₄O₂

SMILES

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

InChI

InChI=1S/C9H6F4O2/c1-15-8(14)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3

InChIKey

XOUMAABXMXACFQ-UHFFFAOYSA-N

Compound name

methyl 2-fluoro-3-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 222.0304 Da
Monoisotopic Mass: 2.8
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]+	223.03768	153.3
[M+Na]+	245.01962	161.3
[M+NH4]+	240.06422	157.5
[M+K]+	260.99356	156.7
[M-H]-	221.02312	148.5
[M+Na-2H]-	243.00507	155.8
[M]+	222.02985	152.7
[M]-	222.03095	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe