CID 6879178

4-benzyl-n-(2-chloro-5-nitrobenzylidene)-1-piperazinamine

Structural Information

Molecular Formula
C18H19ClN4O2
SMILES
C1CN(CCN1CC2=CC=CC=C2)/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H19ClN4O2/c19-18-7-6-17(23(24)25)12-16(18)13-20-22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/b20-13+
InChIKey
IAMPZDSRGBVQSP-DEDYPNTBSA-N
Compound name
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

358.11966 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12694 185.0
[M+Na]+ 381.10888 189.0
[M-H]- 357.11238 191.7
[M+NH4]+ 376.15348 194.3
[M+K]+ 397.08282 178.9
[M+H-H2O]+ 341.11692 178.2
[M+HCOO]- 403.11786 201.1
[M+CH3COO]- 417.13351 210.8
[M+Na-2H]- 379.09433 189.8
[M]+ 358.11911 181.8
[M]- 358.12021 181.8
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.