CID 86094481

3-(perfluorobutylthio)propanol

Structural Information

Molecular Formula
C7H7F9OS
SMILES
C(CO)CSC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H7F9OS/c8-4(9,6(12,13)14)5(10,11)7(15,16)18-3-1-2-17/h17H,1-3H2
InChIKey
SRUNWUZJMCJMBZ-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

310.0074 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01468 186.8
[M+Na]+ 332.99662 187.2
[M+NH4]+ 328.04122 186.4
[M+K]+ 348.97056 183.8
[M-H]- 309.00012 178.5
[M+Na-2H]- 330.98207 183.3
[M]+ 310.00685 184.4
[M]- 310.00795 184.4
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