CID 125497061

Dtxsid90896434

Structural Information

Molecular Formula
C15H15F7O4S
SMILES
CC1=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/C15H15F7O4S/c1-7-8(11(23)24)5-6-9(10(7)27(25,26)12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)
InChIKey
SVXFKLALCWALDG-UHFFFAOYSA-N
Compound name
3-tert-butylsulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.05792 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06520 181.5
[M+Na]+ 447.04714 190.1
[M-H]- 423.05064 175.5
[M+NH4]+ 442.09174 191.4
[M+K]+ 463.02108 186.2
[M+H-H2O]+ 407.05518 171.1
[M+HCOO]- 469.05612 182.7
[M+CH3COO]- 483.07177 220.2
[M+Na-2H]- 445.03259 183.0
[M]+ 424.05737 175.9
[M]- 424.05847 175.9
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.