CID 3051726

Brn 0830803

Structural Information

Molecular Formula
C16H15N3O
SMILES
C1CCC2=C(C1)C3=C4N2CC(=O)N(C4=CC=C3)CC#N
InChI
InChI=1S/C16H15N3O/c17-8-9-18-14-7-3-5-12-11-4-1-2-6-13(11)19(16(12)14)10-15(18)20/h3,5,7H,1-2,4,6,9-10H2
InChIKey
RAJXFTWQKAAKMZ-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.12152 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12880 167.1
[M+Na]+ 288.11074 180.2
[M+NH4]+ 283.15534 172.8
[M+K]+ 304.08468 170.2
[M-H]- 264.11424 161.8
[M+Na-2H]- 286.09619 167.6
[M]+ 265.12097 166.7
[M]- 265.12207 166.7
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.