CID 12156233

125640-21-3

Structural Information

Molecular Formula
C12H7F17OS
SMILES
CC(=O)SCCC(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/C12H7F17OS/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3
InChIKey
FCWDPZFBROQQBN-UHFFFAOYSA-N
Compound name
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

521.9946 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00188 180.2
[M+Na]+ 544.98382 184.8
[M-H]- 520.98732 183.9
[M+NH4]+ 540.02842 189.4
[M+K]+ 560.95776 194.1
[M+H-H2O]+ 504.99186 170.0
[M+HCOO]- 566.99280 197.7
[M+CH3COO]- 581.00845 239.7
[M+Na-2H]- 542.96927 178.0
[M]+ 521.99405 180.6
[M]- 521.99515 180.6
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