CID 156589001

Protonitazene

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CCCOC1=CC=C(C=C1)CC2=NC3=C(N2CCN(CC)CC)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H30N4O3/c1-4-15-30-20-10-7-18(8-11-20)16-23-24-21-17-19(27(28)29)9-12-22(21)26(23)14-13-25(5-2)6-3/h7-12,17H,4-6,13-16H2,1-3H3
InChIKey
SJHUJFHOXYDSJY-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[5-nitro-2-[(4-propoxyphenyl)methyl]benzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

410.23178 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 203.1
[M+Na]+ 433.22100 208.2
[M-H]- 409.22450 209.3
[M+NH4]+ 428.26560 213.3
[M+K]+ 449.19494 199.7
[M+H-H2O]+ 393.22904 196.6
[M+HCOO]- 455.22998 226.0
[M+CH3COO]- 469.24563 227.6
[M+Na-2H]- 431.20645 206.6
[M]+ 410.23123 208.8
[M]- 410.23233 208.8
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