CID 9845561

212188-60-8

Structural Information

Molecular Formula
C20H21F3O5S
SMILES
C1[C@H](CC2=C1C=CC=C2OC3=CC(=CC=C3)OS(=O)(=O)CCCC(F)(F)F)CO
InChI
InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1
InChIKey
XJURALZPEJKKOV-CQSZACIVSA-N
Compound name
[3-[[(2R)-2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

271
Patents

430.10617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11345 199.6
[M+Na]+ 453.09539 206.4
[M+NH4]+ 448.13999 203.2
[M+K]+ 469.06933 201.3
[M-H]- 429.09889 196.2
[M+Na-2H]- 451.08084 201.2
[M]+ 430.10562 199.7
[M]- 430.10672 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe