CID 125496981

Dtxsid10896431

Structural Information

Molecular Formula
C15H15F7O4S
SMILES
CCC1=C(C=CC(=C1S(=O)(=O)C(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C15H15F7O4S/c1-4-8-9(12(23)24)5-6-10(11(8)27(25,26)7(2)3)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKey
PXNMPRLSQFHPTD-UHFFFAOYSA-N
Compound name
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propan-2-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.05792 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06520 181.4
[M+Na]+ 447.04714 189.4
[M-H]- 423.05064 175.0
[M+NH4]+ 442.09174 191.1
[M+K]+ 463.02108 185.2
[M+H-H2O]+ 407.05518 170.5
[M+HCOO]- 469.05612 183.1
[M+CH3COO]- 483.07177 221.1
[M+Na-2H]- 445.03259 180.4
[M]+ 424.05737 176.0
[M]- 424.05847 176.0
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.