CID 5357659

4'-bromo-4-methoxychalcone

Structural Information

Molecular Formula
C16H13BrO2
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H13BrO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
InChIKey
FTECEXAWFUIWJG-NYYWCZLTSA-N
Compound name
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

33
Patents

316.0099 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01718 164.0
[M+Na]+ 338.99912 174.5
[M-H]- 315.00262 173.0
[M+NH4]+ 334.04372 182.1
[M+K]+ 354.97306 162.5
[M+H-H2O]+ 299.00716 162.9
[M+HCOO]- 361.00810 184.9
[M+CH3COO]- 375.02375 202.0
[M+Na-2H]- 336.98457 169.1
[M]+ 316.00935 183.8
[M]- 316.01045 183.8
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.