CID 6479224

(3z,5z)-3,5-bis(3,4,5-trihydroxybenzylidene)tetrahydro-4h-thiopyran-4-one

Structural Information

Molecular Formula
C19H16O7S
SMILES
C\1SC/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C1=C/C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C19H16O7S/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,20-23,25-26H,7-8H2/b11-1+,12-2+
InChIKey
YMMDIWCGGFVKSP-NJDSBKIZSA-N
Compound name
(3Z,5Z)-3,5-bis[(3,4,5-trihydroxyphenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.06168 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06896 186.3
[M+Na]+ 411.05090 192.7
[M-H]- 387.05440 188.5
[M+NH4]+ 406.09550 194.2
[M+K]+ 427.02484 185.4
[M+H-H2O]+ 371.05894 179.4
[M+HCOO]- 433.05988 193.5
[M+CH3COO]- 447.07553 207.1
[M+Na-2H]- 409.03635 182.2
[M]+ 388.06113 183.0
[M]- 388.06223 183.0
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

No patent data available for this compound.