CID 22750747

67118-49-4

Structural Information

Molecular Formula
C11F22O3
SMILES
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C11F22O3/c12-2(6(18,19)20,35-10(30,31)4(14,15)8(24,25)26)1(34)3(13,7(21,22)23)36-11(32,33)5(16,17)9(27,28)29
InChIKey
NNBQJBPSZUKMBM-UHFFFAOYSA-N
Compound name
1,1,1,2,4,5,5,5-octafluoro-2,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

597.9496 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.95688 176.8
[M+Na]+ 620.93882 181.6
[M-H]- 596.94232 187.9
[M+NH4]+ 615.98342 189.7
[M+K]+ 636.91276 192.5
[M+H-H2O]+ 580.94686 165.9
[M+HCOO]- 642.94780 195.4
[M+CH3COO]- 656.96345 248.4
[M+Na-2H]- 618.92427 178.0
[M]+ 597.94905 175.2
[M]- 597.95015 175.2
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