CID 493214

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

Structural Information

Molecular Formula
C18H31N5O2
SMILES
C[N+]1(CCN(CC1)C2=C(C(=CC=C2)N3CC[N+](CC3)(C)C)[N+](=O)[O-])C
InChI
InChI=1S/C18H31N5O2/c1-22(2)12-8-19(9-13-22)16-6-5-7-17(18(16)21(24)25)20-10-14-23(3,4)15-11-20/h5-7H,8-15H2,1-4H3/q+2
InChIKey
NWSFPRYHZDLWSF-UHFFFAOYSA-N
Compound name
4-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-2-nitrophenyl]-1,1-dimethylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.24777 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.25505 184.5
[M+Na]+ 372.23699 187.4
[M-H]- 348.24049 188.0
[M+NH4]+ 367.28159 194.0
[M+K]+ 388.21093 168.9
[M+H-H2O]+ 332.24503 182.5
[M+HCOO]- 394.24597 194.3
[M+CH3COO]- 408.26162 196.9
[M+Na-2H]- 370.22244 192.8
[M]+ 349.24722 173.4
[M]- 349.24832 173.4
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.