CID 3064858

105892-05-5

Structural Information

Molecular Formula
C19H23BrClN2O2
SMILES
C[N+](C)(CC(CNC1=CC=CC=C1Cl)O)CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C19H23BrClN2O2/c1-23(2,13-19(25)14-7-9-15(20)10-8-14)12-16(24)11-22-18-6-4-3-5-17(18)21/h3-10,16,22,24H,11-13H2,1-2H3/q+1
InChIKey
GMXHHYNWHMYQAO-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl]-[3-(2-chloroanilino)-2-hydroxypropyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.06314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07042 193.1
[M+Na]+ 448.05236 200.6
[M-H]- 424.05586 201.3
[M+NH4]+ 443.09696 206.8
[M+K]+ 464.02630 181.6
[M+H-H2O]+ 408.06040 193.6
[M+HCOO]- 470.06134 207.1
[M+CH3COO]- 484.07699 218.7
[M+Na-2H]- 446.03781 198.5
[M]+ 425.06259 212.8
[M]- 425.06369 212.8
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

No patent data available for this compound.