CID 183810

Schembl120952

Structural Information

Molecular Formula
C23H18N4
SMILES
C1=CC(=CN=C1)CC2(C3=C(C4=C2C=CC=N4)N=CC=C3)CC5=CC=NC=C5
InChI
InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2
InChIKey
FFISORTVPKVCNJ-UHFFFAOYSA-N
Compound name
8-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

350.15314 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.160416 186.5
[M+Na]+ 373.142358 195.9
[M-H]- 349.145864 192.5
[M+NH4]+ 368.186963 198.6
[M+K]+ 389.116298 186.9
[M+H-H2O]+ 333.150400 172.7
[M+HCOO]- 395.151341 203.5
[M+CH3COO]- 409.166991 195.7
[M+Na-2H]- 371.127806 193.5
[M]+ 350.15259142 186.6
[M]- 350.15368858 186.6
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.