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]+ 268.98078 151.4
[M+Na]+ 290.96272 163.6
[M-H]- 266.96622 160.5
[M+NH4]+ 286.00732 171.6
[M+K]+ 306.93666 153.4
[M+H-H2O]+ 250.97076 151.8
[M+HCOO]- 312.97170 172.0
[M+CH3COO]- 326.98735 189.5
[M+Na-2H]- 288.94817 156.7
[M]+ 267.97295 170.8
[M]- 267.97405 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.