CID 6448505

Brn 5439241

Structural Information

Molecular Formula
C18H11BrO3
SMILES
C1=CC=C(C=C1)C2=CC(=O)/C(=C\C(=O)C3=CC=C(C=C3)Br)/O2
InChI
InChI=1S/C18H11BrO3/c19-14-8-6-12(7-9-14)15(20)10-18-16(21)11-17(22-18)13-4-2-1-3-5-13/h1-11H/b18-10+
InChIKey
UESQFCBFRBBRQN-VCHYOVAHSA-N
Compound name
(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.98917 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.99645 175.9
[M+Na]+ 376.97839 186.9
[M-H]- 352.98189 188.9
[M+NH4]+ 372.02299 192.8
[M+K]+ 392.95233 175.9
[M+H-H2O]+ 336.98643 175.1
[M+HCOO]- 398.98737 196.4
[M+CH3COO]- 413.00302 206.4
[M+Na-2H]- 374.96384 178.7
[M]+ 353.98862 195.0
[M]- 353.98972 195.0
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.