CID 16066765

Rgh-237

Structural Information

Molecular Formula
C22H27BrN4O2
SMILES
C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)Br)C3=CC=CC(=C3)C(=O)N
InChI
InChI=1S/C22H27BrN4O2/c23-19-8-6-17(7-9-19)22(29)25-10-1-2-11-26-12-14-27(15-13-26)20-5-3-4-18(16-20)21(24)28/h3-9,16H,1-2,10-15H2,(H2,24,28)(H,25,29)
InChIKey
QKYUJBOBNZCFTI-UHFFFAOYSA-N
Compound name
3-[4-[4-[(4-bromobenzoyl)amino]butyl]piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

458.13174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13902 201.6
[M+Na]+ 481.12096 205.8
[M-H]- 457.12446 208.5
[M+NH4]+ 476.16556 209.6
[M+K]+ 497.09490 192.5
[M+H-H2O]+ 441.12900 196.2
[M+HCOO]- 503.12994 215.3
[M+CH3COO]- 517.14559 231.8
[M+Na-2H]- 479.10641 201.7
[M]+ 458.13119 215.1
[M]- 458.13229 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe