CID 4342877

1-(4-bromophenyl)-3-(4-phenoxyanilino)-1-propanone

Structural Information

Molecular Formula
C21H18BrNO2
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H18BrNO2/c22-17-8-6-16(7-9-17)21(24)14-15-23-18-10-12-20(13-11-18)25-19-4-2-1-3-5-19/h1-13,23H,14-15H2
InChIKey
GLINXMNRZMTRNP-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-phenoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0521 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05938 186.7
[M+Na]+ 418.04132 194.4
[M-H]- 394.04482 197.7
[M+NH4]+ 413.08592 200.5
[M+K]+ 434.01526 181.9
[M+H-H2O]+ 378.04936 183.3
[M+HCOO]- 440.05030 207.6
[M+CH3COO]- 454.06595 218.1
[M+Na-2H]- 416.02677 191.6
[M]+ 395.05155 205.3
[M]- 395.05265 205.3
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.