CID 6474890

Chembl130911

Structural Information

Molecular Formula
C19H16O5S
SMILES
C\1SC/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C1=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H16O5S/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5+,14-6+
InChIKey
OCEQKZUESGBZAG-ACFHMISVSA-N
Compound name
(3Z,5Z)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

356.07184 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07912 180.5
[M+Na]+ 379.06106 187.1
[M-H]- 355.06456 185.0
[M+NH4]+ 374.10566 191.1
[M+K]+ 395.03500 179.5
[M+H-H2O]+ 339.06910 173.3
[M+HCOO]- 401.07004 190.7
[M+CH3COO]- 415.08569 203.1
[M+Na-2H]- 377.04651 177.9
[M]+ 356.07129 177.0
[M]- 356.07239 177.0
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