CID 3088208

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

Structural Information

Molecular Formula
C13H18BrNO3
SMILES
CN(C)CCC(=O)C1=C(C(=CC(=C1)Br)OC)OC
InChI
InChI=1S/C13H18BrNO3/c1-15(2)6-5-11(16)10-7-9(14)8-12(17-3)13(10)18-4/h7-8H,5-6H2,1-4H3
InChIKey
OUGOPJZWFGFJPO-UHFFFAOYSA-N
Compound name
1-(5-bromo-2,3-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]+ 316.054276 162.6
[M+Na]+ 338.036218 173.0
[M-H]- 314.039724 170.1
[M+NH4]+ 333.080823 181.6
[M+K]+ 354.010158 163.5
[M+H-H2O]+ 298.044260 161.0
[M+HCOO]- 360.045201 184.4
[M+CH3COO]- 374.060851 209.9
[M+Na-2H]- 336.021666 165.9
[M]+ 315.04645142 186.5
[M]- 315.04754858 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.