CID 5279268

Chembl191022

Structural Information

Molecular Formula
C18H18O7S2
SMILES
COC1=CC(=CC(=C1O)O)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C18H18O7S2/c1-25-17-12-15(11-16(19)18(17)20)8-10-27(23,24)13-26(21,22)9-7-14-5-3-2-4-6-14/h2-12,19-20H,13H2,1H3/b9-7+,10-8+
InChIKey
WQZGVMXTKSZPIH-FIFLTTCUSA-N
Compound name
3-methoxy-5-[(E)-2-[[(E)-2-phenylethenyl]sulfonylmethylsulfonyl]ethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.0494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05668 192.9
[M+Na]+ 433.03862 199.7
[M-H]- 409.04212 196.1
[M+NH4]+ 428.08322 202.2
[M+K]+ 449.01256 192.5
[M+H-H2O]+ 393.04666 185.6
[M+HCOO]- 455.04760 201.6
[M+CH3COO]- 469.06325 210.6
[M+Na-2H]- 431.02407 195.0
[M]+ 410.04885 197.9
[M]- 410.04995 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.