CID 125496810

Dtxsid80896443

Structural Information

Molecular Formula
C16H17F7O4S
SMILES
CCC1=C(C=CC(=C1S(=O)(=O)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C16H17F7O4S/c1-5-8-9(12(24)25)6-7-10(11(8)28(26,27)13(2,3)4)14(17,15(18,19)20)16(21,22)23/h6-7H,5H2,1-4H3,(H,24,25)
InChIKey
JERIDHIJIGOGPJ-UHFFFAOYSA-N
Compound name
3-tert-butylsulfonyl-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

438.07358 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.08086 186.0
[M+Na]+ 461.06280 194.2
[M-H]- 437.06630 179.8
[M+NH4]+ 456.10740 195.4
[M+K]+ 477.03674 190.1
[M+H-H2O]+ 421.07084 175.4
[M+HCOO]- 483.07178 186.9
[M+CH3COO]- 497.08743 223.1
[M+Na-2H]- 459.04825 187.1
[M]+ 438.07303 180.7
[M]- 438.07413 180.7
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.