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

0
References

19
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 171.4
[M+Na]+ 352.97839 182.4
[M-H]- 328.98189 182.5
[M+NH4]+ 348.02299 189.0
[M+K]+ 368.95233 173.0
[M+H-H2O]+ 312.98643 171.4
[M+HCOO]- 374.98737 190.0
[M+CH3COO]- 389.00302 185.4
[M+Na-2H]- 350.96384 176.9
[M]+ 329.98862 191.9
[M]- 329.98972 191.9
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