CID 6454497

63021-88-5

Structural Information

Molecular Formula
C20H26O7S2
SMILES
CCCCC1=CC(=C(C(=C1CCCC)S(=O)(=O)O)S(=O)(=O)OO)C2=CC=CC=C2
InChI
InChI=1S/C20H26O7S2/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)20(29(25,26)27-21)19(28(22,23)24)17(16)13-6-4-2/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3,(H,22,23,24)
InChIKey
MZTMXOCPMYJUKB-UHFFFAOYSA-N
Compound name
2,3-dibutyl-6-hydroperoxysulfonyl-5-phenylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.112 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11928 200.7
[M+Na]+ 465.10122 206.5
[M-H]- 441.10472 203.7
[M+NH4]+ 460.14582 208.9
[M+K]+ 481.07516 200.3
[M+H-H2O]+ 425.10926 193.0
[M+HCOO]- 487.11020 208.3
[M+CH3COO]- 501.12585 220.3
[M+Na-2H]- 463.08667 201.7
[M]+ 442.11145 208.3
[M]- 442.11255 208.3
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.