CID 172871845

Methylenedioxynitazene

Structural Information

Molecular Formula
C21H24N4O4
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24N4O4/c1-3-23(4-2)9-10-24-18-7-6-16(25(26)27)13-17(18)22-21(24)12-15-5-8-19-20(11-15)29-14-28-19/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3
InChIKey
RRRJUZFZCVIDSM-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

396.17975 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.187026 196.0
[M+Na]+ 419.168968 201.8
[M-H]- 395.172474 204.9
[M+NH4]+ 414.213573 206.5
[M+K]+ 435.142908 196.1
[M+H-H2O]+ 379.177010 191.3
[M+HCOO]- 441.177951 216.8
[M+CH3COO]- 455.193601 222.5
[M+Na-2H]- 417.154416 200.7
[M]+ 396.17920142 201.6
[M]- 396.18029858 201.6
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.