CID 457219

2-(2,4-dihydroxyphenyl)-3-hydroxymethyl-2,3- dihydrobenzo[b]thiophene

Structural Information

Molecular Formula
C15H14O3S
SMILES
C1=CC=C2C(=C1)C(C(S2)C3=C(C=C(C=C3)O)O)CO
InChI
InChI=1S/C15H14O3S/c16-8-12-10-3-1-2-4-14(10)19-15(12)11-6-5-9(17)7-13(11)18/h1-7,12,15-18H,8H2
InChIKey
BOPIMBXQHGQNRK-UHFFFAOYSA-N
Compound name
4-[3-(hydroxymethyl)-2,3-dihydro-1-benzothiophen-2-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06638 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07366 158.9
[M+Na]+ 297.05560 167.9
[M-H]- 273.05910 163.5
[M+NH4]+ 292.10020 177.1
[M+K]+ 313.02954 162.0
[M+H-H2O]+ 257.06364 154.0
[M+HCOO]- 319.06458 173.4
[M+CH3COO]- 333.08023 170.6
[M+Na-2H]- 295.04105 159.8
[M]+ 274.06583 159.7
[M]- 274.06693 159.7
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.