CID 5272215

1-benzothien-3-yl(oxo)acetaldehyde

Structural Information

Molecular Formula
C10H6O2S
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)C=O
InChI
InChI=1S/C10H6O2S/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-6H
InChIKey
OWMWBPPIUPLELF-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

190.00885 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01613 136.8
[M+Na]+ 212.99807 147.9
[M-H]- 189.00157 142.6
[M+NH4]+ 208.04267 160.2
[M+K]+ 228.97201 144.5
[M+H-H2O]+ 173.00611 132.0
[M+HCOO]- 235.00705 157.9
[M+CH3COO]- 249.02270 179.6
[M+Na-2H]- 210.98352 141.2
[M]+ 190.00830 141.9
[M]- 190.00940 141.9
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