CID 135754334

Brn 1656405

Structural Information

Molecular Formula
C19H14O4S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)/C(=C(/C3=CC=CC=C3)\O)/C(=O)S2
InChI
InChI=1S/C19H14O4S/c1-23-14-9-7-12(8-10-14)11-15-18(21)16(19(22)24-15)17(20)13-5-3-2-4-6-13/h2-11,20H,1H3/b15-11-,17-16+
InChIKey
TXLNEIFWJVPCSD-DBRFYRBNSA-N
Compound name
(3E,5Z)-3-[hydroxy(phenyl)methylidene]-5-[(4-methoxyphenyl)methylidene]thiolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.068556 178.6
[M+Na]+ 361.050498 186.3
[M-H]- 337.054004 187.6
[M+NH4]+ 356.095103 193.7
[M+K]+ 377.024438 180.3
[M+H-H2O]+ 321.058540 171.7
[M+HCOO]- 383.059481 194.8
[M+CH3COO]- 397.075131 204.1
[M+Na-2H]- 359.035946 175.3
[M]+ 338.06073142 179.2
[M]- 338.06182858 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.