CID 117120087

4-hydroxy-1-benzothiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC(=C2C=C(SC2=C1)C=O)O
InChI
InChI=1S/C9H6O2S/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h1-5,11H
InChIKey
CLRDIASMKZHZLW-UHFFFAOYSA-N
Compound name
4-hydroxy-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

178.00885 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.016126 132.0
[M+Na]+ 200.998068 144.1
[M-H]- 177.001574 136.9
[M+NH4]+ 196.042673 155.7
[M+K]+ 216.972008 140.1
[M+H-H2O]+ 161.006110 127.9
[M+HCOO]- 223.007051 152.8
[M+CH3COO]- 237.022701 175.1
[M+Na-2H]- 198.983516 137.1
[M]+ 178.00830142 136.6
[M]- 178.00939858 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

No literature data available for this compound.

Patent stripe

patents stripe