CID 6480760

Chembl192271

Structural Information

Molecular Formula
C9H6O3S
SMILES
C1=CC(=O)C2=C(C1=O)C=C(S2)CO
InChI
InChI=1S/C9H6O3S/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,10H,4H2
InChIKey
MDDMLUWINYCMKA-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

194.00377 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.011046 136.5
[M+Na]+ 216.992988 147.2
[M-H]- 192.996494 140.8
[M+NH4]+ 212.037593 159.3
[M+K]+ 232.966928 143.7
[M+H-H2O]+ 177.001030 132.5
[M+HCOO]- 239.001971 154.6
[M+CH3COO]- 253.017621 178.1
[M+Na-2H]- 214.978436 139.2
[M]+ 194.00322142 139.3
[M]- 194.00431858 139.3
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

No patent data available for this compound.