CID 138396419

Dtxsid00896445

Structural Information

Molecular Formula
C16H17F7O3S
SMILES
CCCCS(=O)C1=C(C=CC(=C1CC)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C16H17F7O3S/c1-3-5-8-27(26)12-9(4-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-7H,3-5,8H2,1-2H3,(H,24,25)
InChIKey
MGDNOIZUFPTLFP-UHFFFAOYSA-N
Compound name
3-butylsulfinyl-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 185.3
[M+Na]+ 445.06789 192.7
[M-H]- 421.07139 178.4
[M+NH4]+ 440.11249 195.3
[M+K]+ 461.04183 187.5
[M+H-H2O]+ 405.07593 173.8
[M+HCOO]- 467.07687 187.7
[M+CH3COO]- 481.09252 222.2
[M+Na-2H]- 443.05334 181.8
[M]+ 422.07812 180.3
[M]- 422.07922 180.3
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.