CID 13259263

7-hydroxy-3-(thiophen-2-yl)isobenzofuran-1(3h)-one

Structural Information

Molecular Formula
C12H8O3S
SMILES
C1=CC2=C(C(=C1)O)C(=O)OC2C3=CC=CS3
InChI
InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H
InChIKey
CLGIBOHWUJNNKL-UHFFFAOYSA-N
Compound name
7-hydroxy-3-thiophen-2-yl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.01941 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.026686 147.6
[M+Na]+ 255.008628 158.7
[M-H]- 231.012134 156.2
[M+NH4]+ 250.053233 169.4
[M+K]+ 270.982568 156.0
[M+H-H2O]+ 215.016670 144.0
[M+HCOO]- 277.017611 166.5
[M+CH3COO]- 291.033261 162.1
[M+Na-2H]- 252.994076 149.3
[M]+ 232.01886142 151.5
[M]- 232.01995858 151.5
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.