CID 2737633

2-(perfluorooctyl)ethyl allyl sulfide

Structural Information

Molecular Formula
C13H9F17S
SMILES
C=CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F17S/c1-2-4-31-5-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-5H2
InChIKey
VBSGTAMERRWOSX-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfanyldecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

520.0153 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.02258 180.5
[M+Na]+ 543.00452 184.8
[M-H]- 519.00802 181.8
[M+NH4]+ 538.04912 187.7
[M+K]+ 558.97846 194.2
[M+H-H2O]+ 503.01256 169.6
[M+HCOO]- 565.01350 199.5
[M+CH3COO]- 579.02915 240.6
[M+Na-2H]- 540.98997 177.7
[M]+ 520.01475 180.8
[M]- 520.01585 180.8
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