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]+ 270.04881 154.5
[M+Na]+ 292.03075 163.9
[M-H]- 268.03425 161.6
[M+NH4]+ 287.07535 174.9
[M+K]+ 308.00469 153.6
[M+H-H2O]+ 252.03879 153.3
[M+HCOO]- 314.03973 176.3
[M+CH3COO]- 328.05538 201.1
[M+Na-2H]- 290.01620 159.5
[M]+ 269.04098 174.8
[M]- 269.04208 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