CID 62528

Clonitazene

Structural Information

Molecular Formula
C20H23ClN4O2
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
InChIKey
GPZLDQAEBHTMPG-UHFFFAOYSA-N
Compound name
2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8101
Patents

386.15094 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15822 194.6
[M+Na]+ 409.14016 201.7
[M-H]- 385.14366 200.7
[M+NH4]+ 404.18476 206.6
[M+K]+ 425.11410 191.8
[M+H-H2O]+ 369.14820 189.2
[M+HCOO]- 431.14914 213.6
[M+CH3COO]- 445.16479 220.3
[M+Na-2H]- 407.12561 198.5
[M]+ 386.15039 200.2
[M]- 386.15149 200.2
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