CID 11030585

1-(5-bromofuran-2-yl)ethan-1-one

Structural Information

Molecular Formula
C6H5BrO2
SMILES
CC(=O)C1=CC=C(O1)Br
InChI
InChI=1S/C6H5BrO2/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey
CASNGOWLOZSVMA-UHFFFAOYSA-N
Compound name
1-(5-bromofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

187.9473 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.95458 131.0
[M+Na]+ 210.93652 143.9
[M-H]- 186.94002 138.5
[M+NH4]+ 205.98112 154.9
[M+K]+ 226.91046 135.5
[M+H-H2O]+ 170.94456 132.2
[M+HCOO]- 232.94550 153.5
[M+CH3COO]- 246.96115 178.3
[M+Na-2H]- 208.92197 138.5
[M]+ 187.94675 151.4
[M]- 187.94785 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe