CID 45080995

100656-08-4

Structural Information

Molecular Formula

C₉H₇F₃O₂

SMILES

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

InChI

InChI=1S/C9H7F3O2/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13/h1-4,13H,5H2

InChIKey

GAZACMARZYLTII-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-[2-(hydroxymethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.03981 Da
Monoisotopic Mass: 1.8
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]+	205.04709	137.3
[M+Na]+	227.02903	145.9
[M-H]-	203.03253	136.1
[M+NH4]+	222.07363	155.7
[M+K]+	243.00297	143.1
[M+H-H2O]+	187.03707	129.8
[M+HCOO]-	249.03801	155.3
[M+CH3COO]-	263.05366	181.7
[M+Na-2H]-	225.01448	142.0
[M]+	204.03926	133.1
[M]-	204.04036	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe