CID 58090242

Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

Structural Information

Molecular Formula
C16H12F18O4
SMILES
C(CC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2
InChIKey
DVQHEDSMPBFNOO-UHFFFAOYSA-N
Compound name
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

610.0448 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.05208 189.7
[M+Na]+ 633.03402 195.0
[M-H]- 609.03752 198.8
[M+NH4]+ 628.07862 203.0
[M+K]+ 649.00796 204.8
[M+H-H2O]+ 593.04206 180.3
[M+HCOO]- 655.04300 205.5
[M+CH3COO]- 669.05865 252.0
[M+Na-2H]- 631.01947 187.5
[M]+ 610.04425 187.7
[M]- 610.04535 187.7
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