CID 13493

Etonitazene

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC
InChI
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChIKey
PXDBZSCGSQSKST-UHFFFAOYSA-N
Compound name
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

54
References

7268
Patents

396.21616 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 198.4
[M+Na]+ 419.20538 204.0
[M-H]- 395.20888 204.8
[M+NH4]+ 414.24998 209.2
[M+K]+ 435.17932 195.7
[M+H-H2O]+ 379.21342 192.1
[M+HCOO]- 441.21436 221.7
[M+CH3COO]- 455.23001 224.7
[M+Na-2H]- 417.19083 202.5
[M]+ 396.21561 203.8
[M]- 396.21671 203.8
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.