CID 16077315

Chembl223062

Structural Information

Molecular Formula
C21H18N2O4S2
SMILES
C1=CC2=C(C=C1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C3=CC4=C(NC=C4)C=C3)C=CN2
InChI
InChI=1S/C21H18N2O4S2/c24-28(25,11-7-16-1-3-20-18(13-16)5-9-22-20)15-29(26,27)12-8-17-2-4-21-19(14-17)6-10-23-21/h1-14,22-23H,15H2/b11-7+,12-8+
InChIKey
USOFREYFBCDHMD-MKICQXMISA-N
Compound name
5-[(E)-2-[[(E)-2-(1H-indol-5-yl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.0708 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.07808 205.9
[M+Na]+ 449.06002 217.4
[M-H]- 425.06352 210.4
[M+NH4]+ 444.10462 218.6
[M+K]+ 465.03396 208.4
[M+H-H2O]+ 409.06806 201.2
[M+HCOO]- 471.06900 215.4
[M+CH3COO]- 485.08465 214.8
[M+Na-2H]- 447.04547 209.1
[M]+ 426.07025 211.8
[M]- 426.07135 211.8
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.