CID 77078258

1255942-06-3

Structural Information

Molecular Formula
C18H16N2O
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCN
InChI
InChI=1S/C18H16N2O/c19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13,19H2
InChIKey
OCCYFTDHSHTFER-UHFFFAOYSA-N
Compound name
3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

786
Patents

276.12625 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 163.6
[M+Na]+ 299.11547 168.1
[M-H]- 275.11897 165.0
[M+NH4]+ 294.16007 170.8
[M+K]+ 315.08941 166.6
[M+H-H2O]+ 259.12351 158.8
[M+HCOO]- 321.12445 171.5
[M+CH3COO]- 335.14010 167.4
[M+Na-2H]- 297.10092 163.8
[M]+ 276.12570 162.4
[M]- 276.12680 162.4
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

patents stripe