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

102
Patents

167.9978 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.00508 128.8
[M+Na]+ 190.98702 140.1
[M-H]- 166.99052 134.6
[M+NH4]+ 186.03162 152.1
[M+K]+ 206.96096 137.4
[M+H-H2O]+ 150.99506 125.1
[M+HCOO]- 212.99600 148.0
[M+CH3COO]- 227.01165 175.3
[M+Na-2H]- 188.97247 136.3
[M]+ 167.99725 132.0
[M]- 167.99835 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