CID 79006770

2-chloro-1-(2,5-dimethylfuran-3-yl)ethan-1-one

Structural Information

Molecular Formula
C8H9ClO2
SMILES
CC1=CC(=C(O1)C)C(=O)CCl
InChI
InChI=1S/C8H9ClO2/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
InChIKey
FFAYFFLXRCZMHS-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-dimethylfuran-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.02911 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.036386 132.8
[M+Na]+ 195.018328 143.3
[M-H]- 171.021834 137.7
[M+NH4]+ 190.062933 155.0
[M+K]+ 210.992268 141.4
[M+H-H2O]+ 155.026370 129.1
[M+HCOO]- 217.027311 152.5
[M+CH3COO]- 231.042961 178.5
[M+Na-2H]- 193.003776 137.2
[M]+ 172.02856142 137.8
[M]- 172.02965858 137.8
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.