CID 3065258

2-chloro-6-((4-methyl-1-piperazinyl)methyl)-13-phenyl-5h-dibenzo(d,h)(1,3,6)triazonine

Structural Information

Molecular Formula
C26H26ClN5
SMILES
CN1CCN(CC1)CC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H26ClN5/c1-31-13-15-32(16-14-31)18-25-28-22-12-11-20(27)17-21(22)26(19-7-3-2-4-8-19)30-24-10-6-5-9-23(24)29-25/h2-12,17,30H,13-16,18H2,1H3
InChIKey
DLJPDZKUWBTNFN-UHFFFAOYSA-N
Compound name
2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-13-phenyl-12H-benzo[d][1,3,7]benzotriazonine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.18768 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.19496 213.2
[M+Na]+ 466.17690 207.3
[M-H]- 442.18040 209.9
[M+NH4]+ 461.22150 210.1
[M+K]+ 482.15084 208.4
[M+H-H2O]+ 426.18494 201.6
[M+HCOO]- 488.18588 210.4
[M+CH3COO]- 502.20153 210.6
[M+Na-2H]- 464.16235 210.8
[M]+ 443.18713 210.1
[M]- 443.18823 210.1
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.