CID 24844547

102206-53-1

Structural Information

Molecular Formula

C₁₄H₁₁F₁₂NO₂

SMILES

CC1=CC(=CC(=N1)C(CO)(C(F)(F)F)C(F)(F)F)C(CO)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C14H11F12NO2/c1-6-2-7(9(4-28,11(15,16)17)12(18,19)20)3-8(27-6)10(5-29,13(21,22)23)14(24,25)26/h2-3,28-29H,4-5H2,1H3

InChIKey

ULLWQEFUQHHPGB-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-[2-[1,1,1,3,3,3-hexafluoro-2-(hydroxymethyl)propan-2-yl]-6-methyl-4-pyridinyl]-2-(trifluoromethyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 453.0598 Da
Monoisotopic Mass: 4.5
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]+	454.067076	193.1
[M+Na]+	476.049018	202.1
[M-H]-	452.052524	179.6
[M+NH4]+	471.093623	199.3
[M+K]+	492.022958	196.9
[M+H-H2O]+	436.057060	178.8
[M+HCOO]-	498.058001	190.1
[M+CH3COO]-	512.073651	224.7
[M+Na-2H]-	474.034466	195.4
[M]+	453.05925142	175.0
[M]-	453.06034858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.