CID 169828

36880-07-6

Structural Information

Molecular Formula
C13H11F17OS
SMILES
C(CO)CSCCC(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/C13H11F17OS/c14-6(15,2-5-32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,1-5H2
InChIKey
MQUNHCVXSGLKTJ-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

538.02594 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.03322 180.7
[M+Na]+ 561.01516 183.3
[M-H]- 537.01866 181.7
[M+NH4]+ 556.05976 186.4
[M+K]+ 576.98910 193.0
[M+H-H2O]+ 521.02320 168.9
[M+HCOO]- 583.02414 197.8
[M+CH3COO]- 597.03979 240.9
[M+Na-2H]- 559.00061 176.8
[M]+ 538.02539 180.1
[M]- 538.02649 180.1
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

No patent data available for this compound.