CID 227328

5381-20-4

Structural Information

Molecular Formula
C9H6OS
SMILES
C1=CC=C2C(=C1)C(=CS2)C=O
InChI
InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
InChIKey
WDJLPQCBTBZTRH-UHFFFAOYSA-N
Compound name
1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

1047
Patents

162.01393 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.021206 128.6
[M+Na]+ 185.003148 140.5
[M-H]- 161.006654 134.6
[M+NH4]+ 180.047753 153.5
[M+K]+ 200.977088 137.0
[M+H-H2O]+ 145.011190 124.2
[M+HCOO]- 207.012131 150.8
[M+CH3COO]- 221.027781 144.5
[M+Na-2H]- 182.988596 134.6
[M]+ 162.01338142 133.3
[M]- 162.01447858 133.3
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