CID 2776335

2-(hydroxymethyl)benzo[b]thiophene

Structural Information

Molecular Formula
C9H8OS
SMILES
C1=CC=C2C(=C1)C=C(S2)CO
InChI
InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
InChIKey
SUHKSQTXXZQEBH-UHFFFAOYSA-N
Compound name
1-benzothiophen-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

439
Patents

164.02959 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.036866 129.5
[M+Na]+ 187.018808 140.6
[M-H]- 163.022314 134.1
[M+NH4]+ 182.063413 153.7
[M+K]+ 202.992748 136.8
[M+H-H2O]+ 147.026850 125.3
[M+HCOO]- 209.027791 150.0
[M+CH3COO]- 223.043441 144.7
[M+Na-2H]- 185.004256 135.2
[M]+ 164.02904142 133.1
[M]- 164.03013858 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe