CID 53316366

Metonitazene

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OC
InChI
InChI=1S/C21H26N4O3/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3
InChIKey
HNGZTLMRQTVPBH-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

5
Patents

382.2005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 193.7
[M+Na]+ 405.18972 199.7
[M-H]- 381.19322 200.3
[M+NH4]+ 400.23432 205.0
[M+K]+ 421.16366 191.6
[M+H-H2O]+ 365.19776 187.6
[M+HCOO]- 427.19870 217.3
[M+CH3COO]- 441.21435 221.7
[M+Na-2H]- 403.17517 198.3
[M]+ 382.19995 198.8
[M]- 382.20105 198.8
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