CID 230858

Nsc26199

Structural Information

Molecular Formula
C18H22O6S2
SMILES
C1=CC=C(C=C1)COS(=O)OCCCCOOS(=O)CC2=CC=CC=C2
InChI
InChI=1S/C18H22O6S2/c19-25(16-18-11-5-2-6-12-18)24-21-13-7-8-14-22-26(20)23-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKey
LLWCAMZYBRUNAO-UHFFFAOYSA-N
Compound name
4-phenylmethoxysulfinyloxybutoxy phenylmethanesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0858 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09308 189.8
[M+Na]+ 421.07502 193.4
[M-H]- 397.07852 194.6
[M+NH4]+ 416.11962 200.3
[M+K]+ 437.04896 189.4
[M+H-H2O]+ 381.08306 180.8
[M+HCOO]- 443.08400 201.7
[M+CH3COO]- 457.09965 214.0
[M+Na-2H]- 419.06047 189.9
[M]+ 398.08525 198.6
[M]- 398.08635 198.6
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.