CID 138395077

Dtxsid60897478

Structural Information

Molecular Formula
C16H16F7NO3S2
SMILES
CC(C1=CSC(=C1)C#N)C(C)(C(=O)OC)S(=O)CCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H16F7NO3S2/c1-9(10-6-11(7-24)28-8-10)13(2,12(25)27-3)29(26)5-4-14(17,18)15(19,20)16(21,22)23/h6,8-9H,4-5H2,1-3H3
InChIKey
RQKLFAUYYSRELR-UHFFFAOYSA-N
Compound name
methyl 3-(5-cyanothiophen-3-yl)-2-(3,3,4,4,5,5,5-heptafluoropentylsulfinyl)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

467.046 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.05328 198.9
[M+Na]+ 490.03522 205.4
[M-H]- 466.03872 193.8
[M+NH4]+ 485.07982 207.8
[M+K]+ 506.00916 203.1
[M+H-H2O]+ 450.04326 182.0
[M+HCOO]- 512.04420 195.0
[M+CH3COO]- 526.05985 235.1
[M+Na-2H]- 488.02067 195.0
[M]+ 467.04545 190.9
[M]- 467.04655 190.9
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

No patent data available for this compound.