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]+ 179.01613 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

No literature data available for this compound.

Patent stripe

patents stripe