CID 69941

813-44-5

Structural Information

Molecular Formula

C₇F₁₄O

SMILES

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

InChI

InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21

InChIKey

GRVMOMUDALILLH-UHFFFAOYSA-N

Compound name

1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 422
Patents: 365.97256 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]+	366.97984	173.1
[M+Na]+	388.96178	173.1
[M+NH4]+	384.00638	172.4
[M+K]+	404.93572	172.4
[M-H]-	364.96528	169.5
[M+Na-2H]-	386.94723	171.9
[M]+	365.97201	171.9
[M]-	365.97311	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe