CID 877415

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

Structural Information

Molecular Formula
C17H18BrNO
SMILES
CCC1=CC=C(C=C1)NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3
InChIKey
BPDBFCSMKSAANN-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

331.0572 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06448 170.9
[M+Na]+ 354.04642 179.8
[M-H]- 330.04992 179.4
[M+NH4]+ 349.09102 188.0
[M+K]+ 370.02036 167.1
[M+H-H2O]+ 314.05446 168.8
[M+HCOO]- 376.05540 191.9
[M+CH3COO]- 390.07105 208.8
[M+Na-2H]- 352.03187 175.6
[M]+ 331.05665 189.6
[M]- 331.05775 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.