CID 918973

1-propanone, 1-(2-bromo-4,5-dimethoxyphenyl)-3-(dimethylamino)-, hydrochloride

Structural Information

Molecular Formula
C13H18BrNO3
SMILES
CN(C)CCC(=O)C1=CC(=C(C=C1Br)OC)OC
InChI
InChI=1S/C13H18BrNO3/c1-15(2)6-5-11(16)9-7-12(17-3)13(18-4)8-10(9)14/h7-8H,5-6H2,1-4H3
InChIKey
JZXNXVOHYFKMQW-UHFFFAOYSA-N
Compound name
1-(2-bromo-4,5-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.047 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05428 162.6
[M+Na]+ 338.03622 173.0
[M-H]- 314.03972 170.1
[M+NH4]+ 333.08082 181.6
[M+K]+ 354.01016 163.5
[M+H-H2O]+ 298.04426 161.0
[M+HCOO]- 360.04520 184.4
[M+CH3COO]- 374.06085 209.9
[M+Na-2H]- 336.02167 165.9
[M]+ 315.04645 186.5
[M]- 315.04755 186.5
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.