CID 4077236

2-(2-bromo-4-methylphenoxy)acetophenone

Structural Information

Molecular Formula
C15H13BrO2
SMILES
CC1=CC(=C(C=C1)OCC(=O)C2=CC=CC=C2)Br
InChI
InChI=1S/C15H13BrO2/c1-11-7-8-15(13(16)9-11)18-10-14(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
BTISHSOIFDWYLH-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-methylphenoxy)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

304.0099 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01718 160.7
[M+Na]+ 326.99912 171.3
[M-H]- 303.00262 169.8
[M+NH4]+ 322.04372 179.3
[M+K]+ 342.97306 160.0
[M+H-H2O]+ 287.00716 159.7
[M+HCOO]- 349.00810 181.7
[M+CH3COO]- 363.02375 200.6
[M+Na-2H]- 324.98457 166.3
[M]+ 304.00935 180.9
[M]- 304.01045 180.9
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