CID 112758161

851535-00-7

Structural Information

Molecular Formula
C9F18O2
SMILES
C(=O)(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C9F18O2/c10-2(5(14,15)16,6(17,18)19)1(28)3(11,7(20,21)22)29-9(26,27)4(12,13)8(23,24)25
InChIKey
XFMXXCDEWNANAK-UHFFFAOYSA-N
Compound name
1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-4-(trifluoromethyl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

481.9611 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.96838 160.5
[M+Na]+ 504.95032 167.0
[M-H]- 480.95382 168.8
[M+NH4]+ 499.99492 171.4
[M+K]+ 520.92426 174.4
[M+H-H2O]+ 464.95836 151.4
[M+HCOO]- 526.95930 180.4
[M+CH3COO]- 540.97495 232.4
[M+Na-2H]- 502.93577 161.5
[M]+ 481.96055 159.0
[M]- 481.96165 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe