CID 43792852

1-(4-bromophenyl)-4-(dimethylamino)butan-1-one

Structural Information

Molecular Formula
C12H16BrNO
SMILES
CN(C)CCCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C12H16BrNO/c1-14(2)9-3-4-12(15)10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey
KRKVNAATYXNGFO-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-(dimethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

269.04153 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.048806 154.5
[M+Na]+ 292.030748 163.9
[M-H]- 268.034254 161.6
[M+NH4]+ 287.075353 174.9
[M+K]+ 308.004688 153.6
[M+H-H2O]+ 252.038790 153.3
[M+HCOO]- 314.039731 176.3
[M+CH3COO]- 328.055381 201.1
[M+Na-2H]- 290.016196 159.5
[M]+ 269.04098142 174.8
[M]- 269.04207858 174.8
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