CID 457221

2-(2-hydroxy,4-methoxy)-3- hydroxymethylbenzo[b]thiophene

Structural Information

Molecular Formula
C16H14O3S
SMILES
COC1=CC(=C(C=C1)C2=C(C3=CC=CC=C3S2)CO)O
InChI
InChI=1S/C16H14O3S/c1-19-10-6-7-12(14(18)8-10)16-13(9-17)11-4-2-3-5-15(11)20-16/h2-8,17-18H,9H2,1H3
InChIKey
UQKSVWDCZWQJFN-UHFFFAOYSA-N
Compound name
2-[3-(hydroxymethyl)-1-benzothiophen-2-yl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06638 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 162.1
[M+Na]+ 309.05560 173.2
[M-H]- 285.05910 168.8
[M+NH4]+ 304.10020 180.7
[M+K]+ 325.02954 167.5
[M+H-H2O]+ 269.06364 156.6
[M+HCOO]- 331.06458 180.6
[M+CH3COO]- 345.08023 175.1
[M+Na-2H]- 307.04105 164.5
[M]+ 286.06583 167.8
[M]- 286.06693 167.8
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.