CID 3733090

4-bromo-4'-methylchalcone

Structural Information

Molecular Formula
C16H13BrO
SMILES
CC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H13BrO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3
InChIKey
YXUNHCRNYHAVRF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01498 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02226 160.8
[M+Na]+ 323.00420 171.6
[M-H]- 299.00770 169.9
[M+NH4]+ 318.04880 179.7
[M+K]+ 338.97814 159.0
[M+H-H2O]+ 283.01224 160.1
[M+HCOO]- 345.01318 181.6
[M+CH3COO]- 359.02883 200.1
[M+Na-2H]- 320.98965 166.1
[M]+ 300.01443 179.4
[M]- 300.01553 179.4
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.