CID 3025596

Brn 5774599

Structural Information

Molecular Formula
C20H23BrN4O2
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=NC=C(C=C3)Br
InChI
InChI=1S/C20H23BrN4O2/c1-15(26)16-2-5-18(6-3-16)23-20(27)8-9-24-10-12-25(13-11-24)19-7-4-17(21)14-22-19/h2-7,14H,8-13H2,1H3,(H,23,27)
InChIKey
TUGIYBSWNCLKBY-UHFFFAOYSA-N
Compound name
N-(4-acetylphenyl)-3-[4-(5-bromopyridin-2-yl)piperazin-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.10043 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10771 191.9
[M+Na]+ 453.08965 194.6
[M+NH4]+ 448.13425 194.0
[M+K]+ 469.06359 194.1
[M-H]- 429.09315 194.1
[M+Na-2H]- 451.07510 195.6
[M]+ 430.09988 191.5
[M]- 430.10098 191.5
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.