CID 161579

3-hydroxy-2-formylbenzothiophene

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)C=O)O
InChI
InChI=1S/C9H6O2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-5,11H
InChIKey
FKDSQVIMAMXYDT-UHFFFAOYSA-N
Compound name
3-hydroxy-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

58
Patents

178.00885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01613 133.2
[M+Na]+ 200.99807 146.8
[M+NH4]+ 196.04267 143.1
[M+K]+ 216.97201 139.8
[M-H]- 177.00157 135.7
[M+Na-2H]- 198.98352 139.5
[M]+ 178.00830 136.4
[M]- 178.00940 136.4
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