CID 82399651

1367823-51-5

Structural Information

Molecular Formula
C9H8O3S
SMILES
C1CS(=O)(=O)C2=CC=CC(=C21)C=O
InChI
InChI=1S/C9H8O3S/c10-6-7-2-1-3-9-8(7)4-5-13(9,11)12/h1-3,6H,4-5H2
InChIKey
HRZOHLXJDSGEHM-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

196.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 136.1
[M+Na]+ 219.00863 147.6
[M-H]- 195.01213 141.7
[M+NH4]+ 214.05323 161.3
[M+K]+ 234.98257 144.5
[M+H-H2O]+ 179.01667 132.3
[M+HCOO]- 241.01761 156.0
[M+CH3COO]- 255.03326 178.4
[M+Na-2H]- 216.99408 141.2
[M]+ 196.01886 140.1
[M]- 196.01996 140.1
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.