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

53
References

6658
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

literature stripe

Patent stripe

patents stripe