CID 119973

2-propenethioic acid, 2-methyl-, s-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] ester

Structural Information

Molecular Formula
C15H9F19OS
SMILES
CC(=C)C(=O)SCCC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H9F19OS/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3
InChIKey
LELPCBUDRUDINH-UHFFFAOYSA-N
Compound name
S-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] 2-methylprop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

598.0071 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.01438 197.1
[M+Na]+ 620.99632 201.6
[M-H]- 596.99982 203.7
[M+NH4]+ 616.04092 208.6
[M+K]+ 636.97026 213.4
[M+H-H2O]+ 581.00436 186.0
[M+HCOO]- 643.00530 212.1
[M+CH3COO]- 657.02095 250.6
[M+Na-2H]- 618.98177 194.8
[M]+ 598.00655 196.9
[M]- 598.00765 196.9
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