CID 6449198

Brn 3618432

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]+ 299.07366 165.1
[M+Na]+ 321.05560 173.5
[M-H]- 297.05910 171.5
[M+NH4]+ 316.10020 181.4
[M+K]+ 337.02954 167.7
[M+H-H2O]+ 281.06364 158.1
[M+HCOO]- 343.06458 179.9
[M+CH3COO]- 357.08023 176.4
[M+Na-2H]- 319.04105 167.3
[M]+ 298.06583 166.1
[M]- 298.06693 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.