CID 256541

3-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one

Structural Information

Molecular Formula
C16H11BrO3
SMILES
C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H11BrO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2
InChIKey
VSCQVUUNFUZOBZ-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

329.98917 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99645 165.9
[M+Na]+ 352.97839 170.4
[M+NH4]+ 348.02299 170.6
[M+K]+ 368.95233 171.2
[M-H]- 328.98189 170.2
[M+Na-2H]- 350.96384 168.7
[M]+ 329.98862 166.7
[M]- 329.98972 166.7
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

patents stripe