CID 137952010

1-(5-bromo-3-methylfuran-2-yl)-2-chloroethan-1-one

Structural Information

Molecular Formula
C7H6BrClO2
SMILES
CC1=C(OC(=C1)Br)C(=O)CCl
InChI
InChI=1S/C7H6BrClO2/c1-4-2-6(8)11-7(4)5(10)3-9/h2H,3H2,1H3
InChIKey
AVNINGNLPCQCJQ-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-methylfuran-2-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.92397 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.931246 140.9
[M+Na]+ 258.913188 155.2
[M-H]- 234.916694 148.5
[M+NH4]+ 253.957793 164.1
[M+K]+ 274.887128 144.3
[M+H-H2O]+ 218.921230 142.7
[M+HCOO]- 280.922171 158.6
[M+CH3COO]- 294.937821 185.8
[M+Na-2H]- 256.898636 146.8
[M]+ 235.92342142 163.7
[M]- 235.92451858 163.7
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.