CID 3020605

4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid

Structural Information

Molecular Formula
C12H5F11O4S
SMILES
C1=CC(=CC=C1OC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKey
GZPQUHNWZFYJMK-UHFFFAOYSA-N
Compound name
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

453.9733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.98058 180.7
[M+Na]+ 476.96252 189.0
[M-H]- 452.96602 169.7
[M+NH4]+ 472.00712 188.4
[M+K]+ 492.93646 184.4
[M+H-H2O]+ 436.97056 166.9
[M+HCOO]- 498.97150 178.1
[M+CH3COO]- 512.98715 220.4
[M+Na-2H]- 474.94797 181.3
[M]+ 453.97275 167.2
[M]- 453.97385 167.2
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

patents stripe