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]+ 195.01105 136.5
[M+Na]+ 216.99299 147.2
[M-H]- 192.99649 140.8
[M+NH4]+ 212.03759 159.3
[M+K]+ 232.96693 143.7
[M+H-H2O]+ 177.00103 132.5
[M+HCOO]- 239.00197 154.6
[M+CH3COO]- 253.01762 178.1
[M+Na-2H]- 214.97844 139.2
[M]+ 194.00322 139.3
[M]- 194.00432 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.