CID 139097

1-benzothiophene-5-carbaldehyde

Structural Information

Molecular Formula
C9H6OS
SMILES
C1=CC2=C(C=CS2)C=C1C=O
InChI
InChI=1S/C9H6OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
InChIKey
QHHRWAPVYHRAJA-UHFFFAOYSA-N
Compound name
1-benzothiophene-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

369
Patents

162.01393 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02121 128.6
[M+Na]+ 185.00315 140.5
[M-H]- 161.00665 134.6
[M+NH4]+ 180.04775 153.5
[M+K]+ 200.97709 137.0
[M+H-H2O]+ 145.01119 124.2
[M+HCOO]- 207.01213 150.8
[M+CH3COO]- 221.02778 144.5
[M+Na-2H]- 182.98860 134.6
[M]+ 162.01338 133.3
[M]- 162.01448 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.