CID 3061344

Brn 4555131

Structural Information

Molecular Formula
C21H25BrN2O3
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C21H25BrN2O3/c1-16(25)20-13-17(22)7-8-21(20)27-15-19(26)14-23-9-11-24(12-10-23)18-5-3-2-4-6-18/h2-8,13,19,26H,9-12,14-15H2,1H3
InChIKey
JTLCDLCQBTWCAT-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11214 195.5
[M+Na]+ 455.09408 201.2
[M-H]- 431.09758 202.1
[M+NH4]+ 450.13868 205.0
[M+K]+ 471.06802 189.2
[M+H-H2O]+ 415.10212 191.7
[M+HCOO]- 477.10306 206.9
[M+CH3COO]- 491.11871 221.0
[M+Na-2H]- 453.07953 195.6
[M]+ 432.10431 211.4
[M]- 432.10541 211.4
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.