CID 162623899

N-desethylisotonitazene

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCNCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OC(C)C
InChI
InChI=1S/C21H26N4O3/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3/h5-10,14-15,22H,4,11-13H2,1-3H3
InChIKey
HHBRZWRJZICFRP-UHFFFAOYSA-N
Compound name
N-ethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

382.2005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 192.8
[M+Na]+ 405.189718 198.4
[M-H]- 381.193224 198.1
[M+NH4]+ 400.234323 203.5
[M+K]+ 421.163658 189.5
[M+H-H2O]+ 365.197760 187.1
[M+HCOO]- 427.198701 215.0
[M+CH3COO]- 441.214351 219.2
[M+Na-2H]- 403.175166 197.1
[M]+ 382.19995142 196.1
[M]- 382.20104858 196.1
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.