CID 457217

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

Structural Information

Molecular Formula
C15H13ClO2S
SMILES
C1=CC=C2C(=C1)C(C(S2)C3=C(C=CC(=C3)Cl)O)CO
InChI
InChI=1S/C15H13ClO2S/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
YFCNDMHJIFRRNB-UHFFFAOYSA-N
Compound name
4-chloro-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

292.03247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03975 162.6
[M+Na]+ 315.02169 173.0
[M-H]- 291.02519 168.5
[M+NH4]+ 310.06629 181.8
[M+K]+ 330.99563 165.8
[M+H-H2O]+ 275.02973 158.4
[M+HCOO]- 337.03067 173.8
[M+CH3COO]- 351.04632 174.8
[M+Na-2H]- 313.00714 163.1
[M]+ 292.03192 165.9
[M]- 292.03302 165.9
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.