CID 6810

85-43-8

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

C1C=CCC2C1C(=O)OC2=O

InChI

InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2

InChIKey

KMOUUZVZFBCRAM-UHFFFAOYSA-N

Compound name

3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 81537
Patents: 152.04735 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	153.05463	126.1
[M+Na]+	175.03657	134.6
[M-H]-	151.04007	131.3
[M+NH4]+	170.08117	148.9
[M+K]+	191.01051	134.2
[M+H-H2O]+	135.04461	121.7
[M+HCOO]-	197.04555	147.4
[M+CH3COO]-	211.06120	173.4
[M+Na-2H]-	173.02202	132.4
[M]+	152.04680	125.2
[M]-	152.04790	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe