CID 87147097

1132677-78-1

Structural Information

Molecular Formula
C13H8F18O3
SMILES
C(COC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2
InChIKey
UBGPASCOGXQXLD-UHFFFAOYSA-N
Compound name
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

554.0186 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.025876 176.1
[M+Na]+ 577.007818 181.5
[M-H]- 553.011324 183.7
[M+NH4]+ 572.052423 187.4
[M+K]+ 592.981758 190.2
[M+H-H2O]+ 537.015860 166.5
[M+HCOO]- 599.016801 194.6
[M+CH3COO]- 613.032451 243.7
[M+Na-2H]- 574.993266 174.9
[M]+ 554.01805142 174.2
[M]- 554.01914858 174.2
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