CID 69941

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

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
3
Annotation Hits

0
References

442
Patents

365.97256 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.97984 163.7
[M+Na]+ 388.96178 173.7
[M-H]- 364.96528 149.2
[M+NH4]+ 384.00638 175.1
[M+K]+ 404.93572 170.9
[M+H-H2O]+ 348.96982 150.2
[M+HCOO]- 410.97076 162.9
[M+CH3COO]- 424.98641 213.6
[M+Na-2H]- 386.94723 166.2
[M]+ 365.97201 141.8
[M]- 365.97311 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe