CID 2776342

1-benzothiophen-3-ylmethanol

Structural Information

Molecular Formula
C9H8OS
SMILES
C1=CC=C2C(=C1)C(=CS2)CO
InChI
InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
InChIKey
UYGMKSKKGSUAHB-UHFFFAOYSA-N
Compound name
1-benzothiophen-3-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

191
Patents

164.02959 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03687 129.5
[M+Na]+ 187.01881 140.6
[M-H]- 163.02231 134.1
[M+NH4]+ 182.06341 153.7
[M+K]+ 202.99275 136.8
[M+H-H2O]+ 147.02685 125.3
[M+HCOO]- 209.02779 150.0
[M+CH3COO]- 223.04344 144.7
[M+Na-2H]- 185.00426 135.2
[M]+ 164.02904 133.1
[M]- 164.03014 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