CID 145721979

Isotonitazene

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OC(C)C
InChI
InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3
InChIKey
OIOQREYBGDAYGT-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[5-nitro-2-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

270
Patents

410.23178 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 199.6
[M+Na]+ 433.22100 212.8
[M+NH4]+ 428.26560 205.7
[M+K]+ 449.19494 209.8
[M-H]- 409.22450 204.6
[M+Na-2H]- 431.20645 205.4
[M]+ 410.23123 202.8
[M]- 410.23233 202.8
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