CID 36949

34844-46-7

Structural Information

Molecular Formula

C₉H₁₄F₆O₂

SMILES

CC(C)(C)C(CC(C(F)(F)F)(C(F)(F)F)O)O

InChI

InChI=1S/C9H14F6O2/c1-6(2,3)5(16)4-7(17,8(10,11)12)9(13,14)15/h5,16-17H,4H2,1-3H3

InChIKey

MYLMNOAFAYNVFZ-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-5,5-dimethyl-2-(trifluoromethyl)hexane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.0898 Da
Monoisotopic Mass: 3.1
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]+	269.09708	152.5
[M+Na]+	291.07902	159.5
[M-H]-	267.08252	142.9
[M+NH4]+	286.12362	167.7
[M+K]+	307.05296	157.7
[M+H-H2O]+	251.08706	144.8
[M+HCOO]-	313.08800	159.3
[M+CH3COO]-	327.10365	192.8
[M+Na-2H]-	289.06447	156.1
[M]+	268.08925	142.9
[M]-	268.09035	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe