CID 457210

2-[3-(hydroxymethyl)-2,3-dihydrobenzothiophen-2-yl]-6-methoxy-phenol

Structural Information

Molecular Formula
C16H16O3S
SMILES
COC1=CC=CC(=C1O)C2C(C3=CC=CC=C3S2)CO
InChI
InChI=1S/C16H16O3S/c1-19-13-7-4-6-11(15(13)18)16-12(9-17)10-5-2-3-8-14(10)20-16/h2-8,12,16-18H,9H2,1H3
InChIKey
JQADUMBHGZYMPZ-UHFFFAOYSA-N
Compound name
2-[3-(hydroxymethyl)-2,3-dihydro-1-benzothiophen-2-yl]-6-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.082 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08928 163.6
[M+Na]+ 311.07122 172.6
[M-H]- 287.07472 169.4
[M+NH4]+ 306.11582 181.9
[M+K]+ 327.04516 167.3
[M+H-H2O]+ 271.07926 158.1
[M+HCOO]- 333.08020 179.2
[M+CH3COO]- 347.09585 175.5
[M+Na-2H]- 309.05667 164.3
[M]+ 288.08145 166.5
[M]- 288.08255 166.5
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.