CID 13259263

Chrycolide

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]+ 233.02669 147.6
[M+Na]+ 255.00863 158.7
[M-H]- 231.01213 156.2
[M+NH4]+ 250.05323 169.4
[M+K]+ 270.98257 156.0
[M+H-H2O]+ 215.01667 144.0
[M+HCOO]- 277.01761 166.5
[M+CH3COO]- 291.03326 162.1
[M+Na-2H]- 252.99408 149.3
[M]+ 232.01886 151.5
[M]- 232.01996 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.