CID 87816900

1,1,1,3,3,3-hexafluoropropan-2-yl heptafluorobutanoate

Structural Information

Molecular Formula

C₇HF₁₃O₂

SMILES

C(C(F)(F)F)(C(F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C7HF13O2/c8-3(9,6(16,17)7(18,19)20)2(21)22-1(4(10,11)12)5(13,14)15/h1H

InChIKey

NEHOYPPKUMDNIR-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 363.9769 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]+	364.984176	162.0
[M+Na]+	386.966118	171.5
[M-H]-	362.969624	148.0
[M+NH4]+	382.010723	154.9
[M+K]+	402.940058	169.4
[M+H-H2O]+	346.974160	148.7
[M+HCOO]-	408.975101	163.0
[M+CH3COO]-	422.990751	212.5
[M+Na-2H]-	384.951566	163.3
[M]+	363.97635142	143.1
[M]-	363.97744858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe