CID 125496705

Dtxsid20896422

Structural Information

Molecular Formula
C13H11F7O4S
SMILES
CCC1=C(C=CC(=C1S(=O)(=O)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C13H11F7O4S/c1-3-6-7(10(21)22)4-5-8(9(6)25(2,23)24)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKey
GQADKNZFMBVXHH-UHFFFAOYSA-N
Compound name
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

396.02664 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.03392 174.6
[M+Na]+ 419.01586 183.7
[M-H]- 395.01936 168.5
[M+NH4]+ 414.06046 185.5
[M+K]+ 434.98980 179.3
[M+H-H2O]+ 379.02390 163.8
[M+HCOO]- 441.02484 177.8
[M+CH3COO]- 455.04049 214.5
[M+Na-2H]- 417.00131 175.2
[M]+ 396.02609 169.0
[M]- 396.02719 169.0
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.