CID 14473341

2-(perfluorodecyl)ethanethiol

Structural Information

Molecular Formula
C12H5F21S
SMILES
C(CS)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F21S/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2
InChIKey
WUHVTJLYXHSDMR-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

52
Patents

579.97766 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.98494 184.8
[M+Na]+ 602.96688 188.0
[M-H]- 578.97038 189.4
[M+NH4]+ 598.01148 193.7
[M+K]+ 618.94082 200.1
[M+H-H2O]+ 562.97492 172.4
[M+HCOO]- 624.97586 203.3
[M+CH3COO]- 638.99151 248.8
[M+Na-2H]- 600.95233 183.8
[M]+ 579.97711 185.1
[M]- 579.97821 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe