CID 138396409

Dtxsid60896426

Structural Information

Molecular Formula
C14H13F7O3S
SMILES
CCCS(=O)C1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C14H13F7O3S/c1-3-6-25(24)10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)
InChIKey
PHRLHSJILRHISJ-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.04736 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05464 176.2
[M+Na]+ 417.03658 184.5
[M-H]- 393.04008 169.7
[M+NH4]+ 412.08118 187.3
[M+K]+ 433.01052 179.7
[M+H-H2O]+ 377.04462 165.0
[M+HCOO]- 439.04556 179.3
[M+CH3COO]- 453.06121 216.4
[M+Na-2H]- 415.02203 173.7
[M]+ 394.04681 170.4
[M]- 394.04791 170.4
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.