CID 170906

50792-65-9

Structural Information

Molecular Formula
C18H16N4
SMILES
C1=CC=C2C(=C1)NC=CC=NC3=CC=CC=C3NC=CC=N2
InChI
InChI=1S/C18H16N4/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20-16/h1-14,19,22H
InChIKey
RAODJYCNADIZQD-UHFFFAOYSA-N
Compound name
2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

288.13748 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14476 163.6
[M+Na]+ 311.12670 180.1
[M+NH4]+ 306.17130 170.6
[M+K]+ 327.10064 170.9
[M-H]- 287.13020 166.7
[M+Na-2H]- 309.11215 173.7
[M]+ 288.13693 166.6
[M]- 288.13803 166.6
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

patents stripe