CID 457218

4-bromo-2-[3-(hydroxymethyl)-2,3-dihydrobenzothiophen-2-yl]phenol

Structural Information

Molecular Formula
C15H13BrO2S
SMILES
C1=CC=C2C(=C1)C(C(S2)C3=C(C=CC(=C3)Br)O)CO
InChI
InChI=1S/C15H13BrO2S/c16-9-5-6-13(18)11(7-9)15-12(8-17)10-3-1-2-4-14(10)19-15/h1-7,12,15,17-18H,8H2
InChIKey
BCJSCPHMBYRJQI-UHFFFAOYSA-N
Compound name
4-bromo-2-[3-(hydroxymethyl)-2,3-dihydro-1-benzothiophen-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.98196 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98924 163.5
[M+Na]+ 358.97118 176.1
[M-H]- 334.97468 171.8
[M+NH4]+ 354.01578 183.7
[M+K]+ 374.94512 162.7
[M+H-H2O]+ 318.97922 164.7
[M+HCOO]- 380.98016 177.3
[M+CH3COO]- 394.99581 177.3
[M+Na-2H]- 356.95663 166.0
[M]+ 335.98141 183.2
[M]- 335.98251 183.2
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.