CID 125496825

Dtxsid40896449

Structural Information

Molecular Formula
C16H17F7O4S
SMILES
CCCCS(=O)(=O)C1=C(C=CC(=C1CC)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C16H17F7O4S/c1-3-5-8-28(26,27)12-9(4-2)10(13(24)25)6-7-11(12)14(17,15(18,19)20)16(21,22)23/h6-7H,3-5,8H2,1-2H3,(H,24,25)
InChIKey
JODFZVVSUNPHKW-UHFFFAOYSA-N
Compound name
3-butylsulfonyl-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 188.1
[M+Na]+ 461.06280 196.0
[M-H]- 437.06630 181.4
[M+NH4]+ 456.10740 197.3
[M+K]+ 477.03674 191.0
[M+H-H2O]+ 421.07084 176.8
[M+HCOO]- 483.07178 190.4
[M+CH3COO]- 497.08743 223.1
[M+Na-2H]- 459.04825 187.4
[M]+ 438.07303 183.6
[M]- 438.07413 183.6
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.