CID 3544963

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

Structural Information

Molecular Formula
C16H16BrNO2
SMILES
COC1=CC=C(C=C1)NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H16BrNO2/c1-20-15-8-6-14(7-9-15)18-11-10-16(19)12-2-4-13(17)5-3-12/h2-9,18H,10-11H2,1H3
InChIKey
AVYPMMGMEHOWQB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-methoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.03644 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04372 169.1
[M+Na]+ 356.02566 178.2
[M-H]- 332.02916 177.7
[M+NH4]+ 351.07026 186.0
[M+K]+ 371.99960 166.3
[M+H-H2O]+ 316.03370 166.9
[M+HCOO]- 378.03464 190.5
[M+CH3COO]- 392.05029 207.9
[M+Na-2H]- 354.01111 174.4
[M]+ 333.03589 188.7
[M]- 333.03699 188.7
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.