CID 138396416

Dtxsid90896439

Structural Information

Molecular Formula
C16H17F7O3S
SMILES
CCC1=C(C=CC(=C1S(=O)C(C)CC)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C16H17F7O3S/c1-4-8(3)27(26)12-9(5-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-8H,4-5H2,1-3H3,(H,24,25)
InChIKey
FIOBMHPGQOLBAX-UHFFFAOYSA-N
Compound name
3-butan-2-ylsulfinyl-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.07867 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08595 183.5
[M+Na]+ 445.06789 190.6
[M-H]- 421.07139 176.7
[M+NH4]+ 440.11249 193.4
[M+K]+ 461.04183 186.0
[M+H-H2O]+ 405.07593 172.2
[M+HCOO]- 467.07687 184.9
[M+CH3COO]- 481.09252 223.0
[M+Na-2H]- 443.05334 179.2
[M]+ 422.07812 177.9
[M]- 422.07922 177.9
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.