CID 16077309

Chembl223909

Structural Information

Molecular Formula
C19H16O8S2
SMILES
C1=CC(=CC=C1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C19H16O8S2/c20-18(21)16-5-1-14(2-6-16)9-11-28(24,25)13-29(26,27)12-10-15-3-7-17(8-4-15)19(22)23/h1-12H,13H2,(H,20,21)(H,22,23)/b11-9+,12-10+
InChIKey
VQXUYDXXVMFWJJ-WGDLNXRISA-N
Compound name
4-[(E)-2-[[(E)-2-(4-carboxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

436.02866 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.03594 197.4
[M+Na]+ 459.01788 202.2
[M-H]- 435.02138 200.1
[M+NH4]+ 454.06248 204.7
[M+K]+ 474.99182 195.6
[M+H-H2O]+ 419.02592 190.0
[M+HCOO]- 481.02686 204.2
[M+CH3COO]- 495.04251 214.6
[M+Na-2H]- 457.00333 198.6
[M]+ 436.02811 201.2
[M]- 436.02921 201.2
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