CID 337393

79441-92-2

Structural Information

Molecular Formula
C25H16N6
SMILES
C1=CC=C(C=C1)C2=CN=NC3=C4C(=C(N=NC4=NN23)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C25H16N6/c1-4-10-17(11-5-1)20-16-26-29-25-22-21(18-12-6-2-7-13-18)23(19-14-8-3-9-15-19)27-28-24(22)30-31(20)25/h1-16H
InChIKey
KJPUGCZAQOOLMU-UHFFFAOYSA-N
Compound name
6,12,13-triphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.14365 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15093 199.4
[M+Na]+ 423.13287 210.3
[M-H]- 399.13637 206.3
[M+NH4]+ 418.17747 204.3
[M+K]+ 439.10681 199.0
[M+H-H2O]+ 383.14091 184.0
[M+HCOO]- 445.14185 214.5
[M+CH3COO]- 459.15750 207.2
[M+Na-2H]- 421.11832 205.9
[M]+ 400.14310 199.8
[M]- 400.14420 199.8
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

No patent data available for this compound.