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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.068556	160.9
[M+Na]+	313.050498	169.1
[M-H]-	289.054004	166.9
[M+NH4]+	308.095103	175.6
[M+K]+	329.024438	165.7
[M+H-H2O]+	273.058540	154.3
[M+HCOO]-	335.059481	174.0
[M+CH3COO]-	349.075131	172.3
[M+Na-2H]-	311.035946	164.7
[M]+	290.06073142	162.9
[M]-	290.06182858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe