CID 16205685

91098-78-1

Structural Information

Molecular Formula
C25H34BrN3O2
SMILES
CCC(=O)N(C1=CC=C(C=C1)OC)C(C)CN2CCN(CC2)CCC3=CC=C(C=C3)Br
InChI
InChI=1S/C25H34BrN3O2/c1-4-25(30)29(23-9-11-24(31-3)12-10-23)20(2)19-28-17-15-27(16-18-28)14-13-21-5-7-22(26)8-6-21/h5-12,20H,4,13-19H2,1-3H3
InChIKey
RUWOIVBWYPXJSW-UHFFFAOYSA-N
Compound name
N-[1-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]propan-2-yl]-N-(4-methoxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.18344 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.19072 212.8
[M+Na]+ 510.17266 216.7
[M-H]- 486.17616 221.1
[M+NH4]+ 505.21726 221.1
[M+K]+ 526.14660 205.1
[M+H-H2O]+ 470.18070 207.4
[M+HCOO]- 532.18164 225.5
[M+CH3COO]- 546.19729 239.1
[M+Na-2H]- 508.15811 211.1
[M]+ 487.18289 230.6
[M]- 487.18399 230.6
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.