CID 3065253

12-acetamidomethyl-8-chloro-6-phenyl-11h-dibenzo(b,g)(1,3,6)triazonine

Structural Information

Molecular Formula
C23H19ClN4O
SMILES
CC(=O)NCC1=NC2=CC=CC=C2NC(=C3C=C(C=CC3=N1)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H19ClN4O/c1-15(29)25-14-22-26-19-12-11-17(24)13-18(19)23(16-7-3-2-4-8-16)28-21-10-6-5-9-20(21)27-22/h2-13,28H,14H2,1H3,(H,25,29)
InChIKey
DNBYVVZTMDVJFN-UHFFFAOYSA-N
Compound name
N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.12473 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13201 212.3
[M+Na]+ 425.11395 207.3
[M-H]- 401.11745 209.4
[M+NH4]+ 420.15855 209.5
[M+K]+ 441.08789 207.9
[M+H-H2O]+ 385.12199 200.9
[M+HCOO]- 447.12293 209.9
[M+CH3COO]- 461.13858 210.1
[M+Na-2H]- 423.09940 210.3
[M]+ 402.12418 209.5
[M]- 402.12528 209.5
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.