CID 3062057

1-piperazineacetamide, n-(2-benzoyl-4-nitrophenyl)-n,4-dimethyl-

Structural Information

Molecular Formula
C21H24N4O4
SMILES
CN1CCN(CC1)CC(=O)N(C)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H24N4O4/c1-22-10-12-24(13-11-22)15-20(26)23(2)19-9-8-17(25(28)29)14-18(19)21(27)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKey
HQDRQOBEIJQDQF-UHFFFAOYSA-N
Compound name
N-(2-benzoyl-4-nitrophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.17975 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.187026 192.7
[M+Na]+ 419.168968 193.9
[M-H]- 395.172474 199.8
[M+NH4]+ 414.213573 199.1
[M+K]+ 435.142908 187.0
[M+H-H2O]+ 379.177010 185.4
[M+HCOO]- 441.177951 210.1
[M+CH3COO]- 455.193601 221.7
[M+Na-2H]- 417.154416 194.3
[M]+ 396.17920142 188.4
[M]- 396.18029858 188.4
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

patents stripe