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

21
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 165.1
[M+Na]+ 311.12670 172.7
[M-H]- 287.13020 160.9
[M+NH4]+ 306.17130 172.4
[M+K]+ 327.10064 165.4
[M+H-H2O]+ 271.13474 158.0
[M+HCOO]- 333.13568 178.2
[M+CH3COO]- 347.15133 172.7
[M+Na-2H]- 309.11215 174.5
[M]+ 288.13693 157.5
[M]- 288.13803 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