CID 16227136

220675-94-5

Structural Information

Molecular Formula

C₁₀H₁₁F₃O

SMILES

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

InChI

InChI=1S/C10H11F3O/c1-6-3-7(2)5-8(4-6)9(14)10(11,12)13/h3-5,9,14H,1-2H3

InChIKey

DQTXEAKXIGCGEJ-UHFFFAOYSA-N

Compound name

1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 204.0762 Da
Monoisotopic Mass: 2.9
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]+	205.08348	139.4
[M+Na]+	227.06542	148.3
[M-H]-	203.06892	138.4
[M+NH4]+	222.11002	158.4
[M+K]+	243.03936	145.4
[M+H-H2O]+	187.07346	132.2
[M+HCOO]-	249.07440	156.6
[M+CH3COO]-	263.09005	184.9
[M+Na-2H]-	225.05087	142.9
[M]+	204.07565	135.2
[M]-	204.07675	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe