CID 250896

4-(((3,4-dichlorophenyl)sulfonyl)oxy)butyl 3,4-dichlorobenzenesulfonate

Structural Information

Molecular Formula
C16H14Cl4O6S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)OCCCCOS(=O)(=O)C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
InChI
InChI=1S/C16H14Cl4O6S2/c17-13-5-3-11(9-15(13)19)27(21,22)25-7-1-2-8-26-28(23,24)12-4-6-14(18)16(20)10-12/h3-6,9-10H,1-2,7-8H2
InChIKey
UBFICBDMUNYCTM-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)sulfonyloxybutyl 3,4-dichlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.8986 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.90588 198.1
[M+Na]+ 528.88782 206.5
[M-H]- 504.89132 203.3
[M+NH4]+ 523.93242 207.4
[M+K]+ 544.86176 200.8
[M+H-H2O]+ 488.89586 194.8
[M+HCOO]- 550.89680 191.0
[M+CH3COO]- 564.91245 226.9
[M+Na-2H]- 526.87327 198.5
[M]+ 505.89805 208.4
[M]- 505.89915 208.4
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.