CID 155804760

N-pyrrolidino etonitazene

Structural Information

Molecular Formula
C22H26N4O3
SMILES
CCOC1=CC=C(C=C1)CC2=NC3=C(N2CCN4CCCC4)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H26N4O3/c1-2-29-19-8-5-17(6-9-19)15-22-23-20-16-18(26(27)28)7-10-21(20)25(22)14-13-24-11-3-4-12-24/h5-10,16H,2-4,11-15H2,1H3
InChIKey
LQZWZCJCEPUKCJ-UHFFFAOYSA-N
Compound name
2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

394.2005 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.20778 195.9
[M+Na]+ 417.18972 200.9
[M-H]- 393.19322 202.9
[M+NH4]+ 412.23432 206.2
[M+K]+ 433.16366 191.4
[M+H-H2O]+ 377.19776 189.2
[M+HCOO]- 439.19870 215.5
[M+CH3COO]- 453.21435 216.0
[M+Na-2H]- 415.17517 197.6
[M]+ 394.19995 196.5
[M]- 394.20105 196.5
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

patents stripe