CID 487987

Chembl91554

Structural Information

Molecular Formula
C11H9BrO3
SMILES
C1=CC(=CC=C1C2=CC(OC2=O)CO)Br
InChI
InChI=1S/C11H9BrO3/c12-8-3-1-7(2-4-8)10-5-9(6-13)15-11(10)14/h1-5,9,13H,6H2
InChIKey
KVYIVLJBAWJNGP-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-(hydroxymethyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

267.9735 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.980776 151.4
[M+Na]+ 290.962718 163.6
[M-H]- 266.966224 160.5
[M+NH4]+ 286.007323 171.6
[M+K]+ 306.936658 153.4
[M+H-H2O]+ 250.970760 151.8
[M+HCOO]- 312.971701 172.0
[M+CH3COO]- 326.987351 189.5
[M+Na-2H]- 288.948166 156.7
[M]+ 267.97295142 170.8
[M]- 267.97404858 170.8
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

No patent data available for this compound.