CID 3711352

5-chloro-2,3-dihydro-1-benzofuran-3-one

Structural Information

Molecular Formula
C8H5ClO2
SMILES
C1C(=O)C2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C8H5ClO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
InChIKey
QQCUCXUMVSGDJH-UHFFFAOYSA-N
Compound name
5-chloro-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

167.9978 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.005076 128.8
[M+Na]+ 190.987018 140.1
[M-H]- 166.990524 134.6
[M+NH4]+ 186.031623 152.1
[M+K]+ 206.960958 137.4
[M+H-H2O]+ 150.995060 125.1
[M+HCOO]- 212.996001 148.0
[M+CH3COO]- 227.011651 175.3
[M+Na-2H]- 188.972466 136.3
[M]+ 167.99725142 132.0
[M]- 167.99834858 132.0
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

patents stripe