CID 57907

2-butanol, 4-phenyl-1,1,1-trifluoro-2-trifluoromethyl-

Structural Information

Molecular Formula

C₁₁H₁₀F₆O

SMILES

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

InChI

InChI=1S/C11H10F6O/c12-10(13,14)9(18,11(15,16)17)7-6-8-4-2-1-3-5-8/h1-5,18H,6-7H2

InChIKey

UPXUFKHOKCDHIX-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 272.0636 Da
Monoisotopic Mass: 4.0
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]+	273.070876	153.8
[M+Na]+	295.052818	161.7
[M-H]-	271.056324	148.4
[M+NH4]+	290.097423	169.2
[M+K]+	311.026758	157.7
[M+H-H2O]+	255.060860	143.9
[M+HCOO]-	317.061801	165.2
[M+CH3COO]-	331.077451	193.8
[M+Na-2H]-	293.038266	159.1
[M]+	272.06305142	144.7
[M]-	272.06414858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe