CID 125496753

Dtxsid30896413

Structural Information

Molecular Formula
C16H17F7O2S
SMILES
CCCCSC1=C(C=CC(=C1CC)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C16H17F7O2S/c1-3-5-8-26-12-9(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
IBHZZLZFWFTURK-UHFFFAOYSA-N
Compound name
3-butylsulfanyl-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

406.08374 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09102 184.2
[M+Na]+ 429.07296 191.8
[M-H]- 405.07646 177.2
[M+NH4]+ 424.11756 195.0
[M+K]+ 445.04690 186.0
[M+H-H2O]+ 389.08100 172.5
[M+HCOO]- 451.08194 187.1
[M+CH3COO]- 465.09759 220.2
[M+Na-2H]- 427.05841 181.2
[M]+ 406.08319 178.9
[M]- 406.08429 178.9
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.