CID 3073724

151792-74-4

Structural Information

Molecular Formula
C15H14O4S
SMILES
COC1=C(C=C(C=C1)C2CSC3=C(O2)C=CC(=C3)O)O
InChI
InChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3
InChIKey
JUHSFDMWJWDIMK-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.06128 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06856 160.9
[M+Na]+ 313.05050 169.1
[M-H]- 289.05400 166.9
[M+NH4]+ 308.09510 175.6
[M+K]+ 329.02444 165.7
[M+H-H2O]+ 273.05854 154.3
[M+HCOO]- 335.05948 174.0
[M+CH3COO]- 349.07513 172.3
[M+Na-2H]- 311.03595 164.7
[M]+ 290.06073 162.9
[M]- 290.06183 162.9
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

patents stripe