CID 55536

N-(3-(4-(2-tolyl)piperazino)propyl)-4-bromo-3,5-dimethylphenoxyacetamide dihydrochloride

Structural Information

Molecular Formula
C24H32BrN3O2
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)COC3=CC(=C(C(=C3)C)Br)C
InChI
InChI=1S/C24H32BrN3O2/c1-18-7-4-5-8-22(18)28-13-11-27(12-14-28)10-6-9-26-23(29)17-30-21-15-19(2)24(25)20(3)16-21/h4-5,7-8,15-16H,6,9-14,17H2,1-3H3,(H,26,29)
InChIKey
ZHEAFGUYVHYXID-UHFFFAOYSA-N
Compound name
2-(4-bromo-3,5-dimethylphenoxy)-N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1678 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17508 209.5
[M+Na]+ 496.15702 215.6
[M-H]- 472.16052 217.3
[M+NH4]+ 491.20162 218.4
[M+K]+ 512.13096 202.4
[M+H-H2O]+ 456.16506 204.4
[M+HCOO]- 518.16600 222.9
[M+CH3COO]- 532.18165 235.0
[M+Na-2H]- 494.14247 208.4
[M]+ 473.16725 227.1
[M]- 473.16835 227.1
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.