CID 138396420

Dtxsid80896448

Structural Information

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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.08086 185.9
[M+Na]+ 461.06280 193.5
[M-H]- 437.06630 179.3
[M+NH4]+ 456.10740 195.1
[M+K]+ 477.03674 189.2
[M+H-H2O]+ 421.07084 174.9
[M+HCOO]- 483.07178 187.3
[M+CH3COO]- 497.08743 223.9
[M+Na-2H]- 459.04825 184.4
[M]+ 438.07303 180.9
[M]- 438.07413 180.9
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.