CID 3066821

1-ethyl-1-methyl-4-(p-nitro-alpha-phenylbenzyl)piperazinium iodide

Structural Information

Molecular Formula
C20H26N3O2
SMILES
CC[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C20H26N3O2/c1-3-23(2)15-13-21(14-16-23)20(17-7-5-4-6-8-17)18-9-11-19(12-10-18)22(24)25/h4-12,20H,3,13-16H2,1-2H3/q+1
InChIKey
HHLPSDSFDXHYKU-UHFFFAOYSA-N
Compound name
1-ethyl-1-methyl-4-[(4-nitrophenyl)-phenylmethyl]piperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2025 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20978 184.3
[M+Na]+ 363.19172 186.6
[M-H]- 339.19522 190.1
[M+NH4]+ 358.23632 194.7
[M+K]+ 379.16566 172.5
[M+H-H2O]+ 323.19976 180.4
[M+HCOO]- 385.20070 200.0
[M+CH3COO]- 399.21635 200.2
[M+Na-2H]- 361.17717 190.5
[M]+ 340.20195 176.9
[M]- 340.20305 176.9
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.