CID 6449198

4h-1-benzothiopyran-4-one, 2,3-dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-, (z)-

Structural Information

Molecular Formula
C17H14O3S
SMILES
COC1=C(C=CC(=C1)/C=C/2\CSC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C17H14O3S/c1-20-15-9-11(6-7-14(15)18)8-12-10-21-16-5-3-2-4-13(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
InChIKey
FFQHVAFMQBXGEF-XYOKQWHBSA-N
Compound name
(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06638 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.073656 165.1
[M+Na]+ 321.055598 173.5
[M-H]- 297.059104 171.5
[M+NH4]+ 316.100203 181.4
[M+K]+ 337.029538 167.7
[M+H-H2O]+ 281.063640 158.1
[M+HCOO]- 343.064581 179.9
[M+CH3COO]- 357.080231 176.4
[M+Na-2H]- 319.041046 167.3
[M]+ 298.06583142 166.1
[M]- 298.06692858 166.1
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.