CID 3084519

2-propenethioic acid, 2-methyl-, s-(3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl) ester

Structural Information

Molecular Formula
C13H9F15OS
SMILES
CC(=C)C(=O)SCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F15OS/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3
InChIKey
LDEYRMSHMYWNMA-UHFFFAOYSA-N
Compound name
S-[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl] 2-methylprop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

498.01346 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.02074 182.1
[M+Na]+ 521.00268 187.9
[M-H]- 497.00618 185.7
[M+NH4]+ 516.04728 191.8
[M+K]+ 536.97662 195.9
[M+H-H2O]+ 481.01072 176.3
[M+HCOO]- 543.01166 197.8
[M+CH3COO]- 557.02731 235.9
[M+Na-2H]- 518.98813 179.4
[M]+ 498.01291 182.3
[M]- 498.01401 182.3
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

No patent data available for this compound.