CID 156588955

Butonitazene

Structural Information

Molecular Formula
C24H32N4O3
SMILES
CCCCOC1=CC=C(C=C1)CC2=NC3=C(N2CCN(CC)CC)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H32N4O3/c1-4-7-16-31-21-11-8-19(9-12-21)17-24-25-22-18-20(28(29)30)10-13-23(22)27(24)15-14-26(5-2)6-3/h8-13,18H,4-7,14-17H2,1-3H3
InChIKey
UZZPOLCDCVWLAZ-UHFFFAOYSA-N
Compound name
2-[2-[(4-butoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.24744 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.254716 207.8
[M+Na]+ 447.236658 212.4
[M-H]- 423.240164 213.8
[M+NH4]+ 442.281263 217.4
[M+K]+ 463.210598 203.7
[M+H-H2O]+ 407.244700 201.0
[M+HCOO]- 469.245641 230.4
[M+CH3COO]- 483.261291 230.5
[M+Na-2H]- 445.222106 210.8
[M]+ 424.24689142 213.8
[M]- 424.24798858 213.8
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

No patent data available for this compound.