CID 12146347

Chembl225597

Structural Information

Molecular Formula
C17H16O4S2
SMILES
C1=CC=C(C=C1)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H16O4S2/c18-22(19,13-11-16-7-3-1-4-8-16)15-23(20,21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+
InChIKey
JDCXFKQDDVQXED-PHEQNACWSA-N
Compound name
[(E)-2-[[(E)-2-phenylethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

348.049 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05628 181.8
[M+Na]+ 371.03822 189.2
[M-H]- 347.04172 187.6
[M+NH4]+ 366.08282 194.9
[M+K]+ 387.01216 181.6
[M+H-H2O]+ 331.04626 174.4
[M+HCOO]- 393.04720 193.5
[M+CH3COO]- 407.06285 202.1
[M+Na-2H]- 369.02367 185.2
[M]+ 348.04845 184.9
[M]- 348.04955 184.9
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

patents stripe