CID 118857932

Tfpo-cf2-5dodfp

Structural Information

Molecular Formula

C₂₂H₂₁F₇O₃

SMILES

CCCCCC1COC(OC1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F

InChI

InChI=1S/C22H21F7O3/c1-2-3-4-5-12-10-30-21(31-11-12)13-6-15(23)19(16(24)7-13)22(28,29)32-14-8-17(25)20(27)18(26)9-14/h6-9,12,21H,2-5,10-11H2,1H3

InChIKey

YNYOMYIJCBSJLM-UHFFFAOYSA-N

Compound name

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 466.13788 Da
Monoisotopic Mass: 6.8
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]+	467.145156	212.7
[M+Na]+	489.127098	221.5
[M-H]-	465.130604	214.5
[M+NH4]+	484.171703	218.6
[M+K]+	505.101038	216.9
[M+H-H2O]+	449.135140	197.2
[M+HCOO]-	511.136081	220.6
[M+CH3COO]-	525.151731	236.9
[M+Na-2H]-	487.112546	208.3
[M]+	466.13733142	207.2
[M]-	466.13842858	207.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe