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

28
Patents

288.13748 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.144756 165.1
[M+Na]+ 311.126698 172.7
[M-H]- 287.130204 160.9
[M+NH4]+ 306.171303 172.4
[M+K]+ 327.100638 165.4
[M+H-H2O]+ 271.134740 158.0
[M+HCOO]- 333.135681 178.2
[M+CH3COO]- 347.151331 172.7
[M+Na-2H]- 309.112146 174.5
[M]+ 288.13693142 157.5
[M]- 288.13802858 157.5
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