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 202.8
[M+Na]+ 465.10122 212.1
[M+NH4]+ 460.14582 206.4
[M+K]+ 481.07516 204.4
[M-H]- 441.10472 202.2
[M+Na-2H]- 463.08667 206.0
[M]+ 442.11145 204.8
[M]- 442.11255 204.8
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.