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
2
Annotation Hits

0
References

9
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 154.5
[M+Na]+ 332.99662 162.2
[M-H]- 309.00012 142.2
[M+NH4]+ 328.04122 168.3
[M+K]+ 348.97056 158.4
[M+H-H2O]+ 293.00466 142.9
[M+HCOO]- 355.00560 155.8
[M+CH3COO]- 369.02125 200.6
[M+Na-2H]- 330.98207 155.5
[M]+ 310.00685 143.3
[M]- 310.00795 143.3
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