CID 3076975

Brn 4210938

Structural Information

Molecular Formula
C23H16N6
SMILES
C1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C23H16N6/c1-3-9-16(10-4-1)22-26-24-20-15-21-25-27-23(17-11-5-2-6-12-17)29(21)19-14-8-7-13-18(19)28(20)22/h1-14H,15H2
InChIKey
JPLGNGRTRPBDFU-UHFFFAOYSA-N
Compound name
3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

376.14365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15093 193.0
[M+Na]+ 399.13287 205.6
[M-H]- 375.13637 201.0
[M+NH4]+ 394.17747 202.7
[M+K]+ 415.10681 198.7
[M+H-H2O]+ 359.14091 179.8
[M+HCOO]- 421.14185 209.1
[M+CH3COO]- 435.15750 202.3
[M+Na-2H]- 397.11832 197.0
[M]+ 376.14310 193.4
[M]- 376.14420 193.4
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

patents stripe