CID 493215

4-[3-(4,4-dimethylpiperazinyl)-5-methyl-2-nitrophenyl]-1,1-dimethylpiperazine

Structural Information

Molecular Formula
C19H33N5O2
SMILES
CC1=CC(=C(C(=C1)N2CC[N+](CC2)(C)C)[N+](=O)[O-])N3CC[N+](CC3)(C)C
InChI
InChI=1S/C19H33N5O2/c1-16-14-17(20-6-10-23(2,3)11-7-20)19(22(25)26)18(15-16)21-8-12-24(4,5)13-9-21/h14-15H,6-13H2,1-5H3/q+2
InChIKey
ZENLCWDWYRCOBA-UHFFFAOYSA-N
Compound name
4-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-5-methyl-2-nitrophenyl]-1,1-dimethylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.26343 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.27071 188.1
[M+Na]+ 386.25265 191.5
[M-H]- 362.25615 191.8
[M+NH4]+ 381.29725 197.4
[M+K]+ 402.22659 172.8
[M+H-H2O]+ 346.26069 186.3
[M+HCOO]- 408.26163 197.6
[M+CH3COO]- 422.27728 200.7
[M+Na-2H]- 384.23810 195.5
[M]+ 363.26288 177.7
[M]- 363.26398 177.7
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.