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 132.0
[M+Na]+ 200.99807 144.1
[M-H]- 177.00157 136.9
[M+NH4]+ 196.04267 155.7
[M+K]+ 216.97201 140.1
[M+H-H2O]+ 161.00611 127.9
[M+HCOO]- 223.00705 152.8
[M+CH3COO]- 237.02270 175.1
[M+Na-2H]- 198.98352 137.1
[M]+ 178.00830 136.6
[M]- 178.00940 136.6
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