CID 234458

4-(((4-fluorophenyl)sulfonyl)oxy)-1-methylpentyl 4-fluorobenzenesulfonate

Structural Information

Molecular Formula
C18H20F2O6S2
SMILES
CC(CCC(C)OS(=O)(=O)C1=CC=C(C=C1)F)OS(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C18H20F2O6S2/c1-13(25-27(21,22)17-9-5-15(19)6-10-17)3-4-14(2)26-28(23,24)18-11-7-16(20)8-12-18/h5-14H,3-4H2,1-2H3
InChIKey
YUZRKVVTHFSXAS-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)sulfonyloxyhexan-2-yl 4-fluorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.06693 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07421 194.3
[M+Na]+ 457.05615 200.3
[M-H]- 433.05965 197.3
[M+NH4]+ 452.10075 203.6
[M+K]+ 473.03009 195.5
[M+H-H2O]+ 417.06419 184.6
[M+HCOO]- 479.06513 201.3
[M+CH3COO]- 493.08078 221.1
[M+Na-2H]- 455.04160 194.7
[M]+ 434.06638 199.6
[M]- 434.06748 199.6
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.