CID 526452

Hexyl heptafluorobutanoate

Structural Information

Molecular Formula

C₁₀H₁₃F₇O₂

SMILES

CCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3

InChIKey

UCZXOGFHGJONAJ-UHFFFAOYSA-N

Compound name

hexyl 2,2,3,3,4,4,4-heptafluorobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 298.08038 Da
Monoisotopic Mass: 4.9
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]+	299.08766	159.8
[M+Na]+	321.06960	167.1
[M-H]-	297.07310	151.0
[M+NH4]+	316.11420	174.8
[M+K]+	337.04354	165.0
[M+H-H2O]+	281.07764	149.7
[M+HCOO]-	343.07858	169.8
[M+CH3COO]-	357.09423	202.8
[M+Na-2H]-	319.05505	161.9
[M]+	298.07983	152.9
[M]-	298.08093	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe