CID 4334827

N-(4-chloro-3-nitrophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

Structural Information

Molecular Formula
C18H18ClN5O5
SMILES
C1CN(CCN1CC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18ClN5O5/c19-16-6-1-13(11-17(16)24(28)29)20-18(25)12-21-7-9-22(10-8-21)14-2-4-15(5-3-14)23(26)27/h1-6,11H,7-10,12H2,(H,20,25)
InChIKey
MXYGTTQDSZRRNS-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-nitrophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.09964 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10692 194.8
[M+Na]+ 442.08886 195.7
[M-H]- 418.09236 200.2
[M+NH4]+ 437.13346 199.3
[M+K]+ 458.06280 183.1
[M+H-H2O]+ 402.09690 192.8
[M+HCOO]- 464.09784 208.8
[M+CH3COO]- 478.11349 214.0
[M+Na-2H]- 440.07431 200.1
[M]+ 419.09909 189.3
[M]- 419.10019 189.3
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.