CID 2756735

Dtxsid90896530

Structural Information

Molecular Formula

C₁₃H₂F₂₂O₄

SMILES

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

InChI

InChI=1S/C13H2F22O4/c14-4(8(20,21)22,38-12(32,33)6(16,17)10(26,27)28)2(36)1-3(37)5(15,9(23,24)25)39-13(34,35)7(18,19)11(29,30)31/h1H2

InChIKey

UNLIPKHWLXWFAN-UHFFFAOYSA-N

Compound name

1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 67
Patents: 639.9602 Da
Monoisotopic Mass: 7.5
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]+	640.967476	187.5
[M+Na]+	662.949418	192.3
[M-H]-	638.952924	200.2
[M+NH4]+	657.994023	202.2
[M+K]+	678.923358	203.8
[M+H-H2O]+	622.957460	176.7
[M+HCOO]-	684.958401	204.0
[M+CH3COO]-	698.974051	253.7
[M+Na-2H]-	660.934866	188.0
[M]+	639.95965142	185.8
[M]-	639.96074858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe