CID 90471046

213681-67-5

Structural Information

Molecular Formula
C10H7F13OS
SMILES
CC(=O)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H7F13OS/c1-4(24)25-3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3
InChIKey
SVEVXDYTPMSOIT-UHFFFAOYSA-N
Compound name
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

422.001 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.00828 176.7
[M+Na]+ 444.99022 184.4
[M-H]- 420.99372 162.0
[M+NH4]+ 440.03482 173.3
[M+K]+ 460.96416 180.5
[M+H-H2O]+ 404.99826 162.2
[M+HCOO]- 466.99920 184.5
[M+CH3COO]- 481.01485 223.3
[M+Na-2H]- 442.97567 176.3
[M]+ 422.00045 159.9
[M]- 422.00155 159.9
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