CID 506216

Chembl492938

Structural Information

Molecular Formula
C21H18N4O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O5/c26-19(15-13-22-16-7-4-8-17(18(15)16)25(29)30)21(28)24-11-9-23(10-12-24)20(27)14-5-2-1-3-6-14/h1-8,13,22H,9-12H2
InChIKey
MEXHQKJCAWGZAO-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-nitro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.12772 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13500 190.7
[M+Na]+ 429.11694 193.4
[M-H]- 405.12044 195.9
[M+NH4]+ 424.16154 196.8
[M+K]+ 445.09088 184.5
[M+H-H2O]+ 389.12498 184.2
[M+HCOO]- 451.12592 204.9
[M+CH3COO]- 465.14157 212.8
[M+Na-2H]- 427.10239 192.9
[M]+ 406.12717 185.4
[M]- 406.12827 185.4
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

No patent data available for this compound.