CID 3076974

Brn 4212663

Structural Information

Molecular Formula
C24H18N6
SMILES
CC1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C24H18N6/c1-16-21-25-27-23(17-10-4-2-5-11-17)29(21)19-14-8-9-15-20(19)30-22(16)26-28-24(30)18-12-6-3-7-13-18/h2-16H,1H3
InChIKey
BZPPISRHFQGMOO-UHFFFAOYSA-N
Compound name
7-methyl-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
2
Annotation Hits

1
References

0
Patents

390.1593 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16658 198.9
[M+Na]+ 413.14852 211.8
[M-H]- 389.15202 207.0
[M+NH4]+ 408.19312 208.3
[M+K]+ 429.12246 204.7
[M+H-H2O]+ 373.15656 185.7
[M+HCOO]- 435.15750 214.6
[M+CH3COO]- 449.17315 208.0
[M+Na-2H]- 411.13397 201.5
[M]+ 390.15875 199.8
[M]- 390.15985 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.