CID 3548855

3-(4-bromoanilino)-1-(4-methylphenyl)-1-propanone

Structural Information

Molecular Formula
C16H16BrNO
SMILES
CC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H16BrNO/c1-12-2-4-13(5-3-12)16(19)10-11-18-15-8-6-14(17)7-9-15/h2-9,18H,10-11H2,1H3
InChIKey
YOTBXRASDQGMCM-UHFFFAOYSA-N
Compound name
3-(4-bromoanilino)-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04881 166.3
[M+Na]+ 340.03075 175.6
[M-H]- 316.03425 175.0
[M+NH4]+ 335.07535 184.0
[M+K]+ 356.00469 163.1
[M+H-H2O]+ 300.03879 164.4
[M+HCOO]- 362.03973 187.6
[M+CH3COO]- 376.05538 206.0
[M+Na-2H]- 338.01620 171.6
[M]+ 317.04098 184.7
[M]- 317.04208 184.7
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.