CID 3498566

477328-84-0

Structural Information

Molecular Formula
C19H20ClN3O3
SMILES
C1CN(CCN1CCC(=O)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H20ClN3O3/c20-16-3-1-15(2-4-16)19(24)9-10-21-11-13-22(14-12-21)17-5-7-18(8-6-17)23(25)26/h1-8H,9-14H2
InChIKey
GAEASSKGAXIANV-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

373.11932 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12660 187.7
[M+Na]+ 396.10854 191.1
[M-H]- 372.11204 193.1
[M+NH4]+ 391.15314 195.8
[M+K]+ 412.08248 181.3
[M+H-H2O]+ 356.11658 181.4
[M+HCOO]- 418.11752 200.2
[M+CH3COO]- 432.13317 209.9
[M+Na-2H]- 394.09399 190.2
[M]+ 373.11877 184.6
[M]- 373.11987 184.6
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.