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 160.9
[M+Na]+ 288.11074 172.7
[M-H]- 264.11424 162.2
[M+NH4]+ 283.15534 177.9
[M+K]+ 304.08468 162.8
[M+H-H2O]+ 248.11878 146.3
[M+HCOO]- 310.11972 173.5
[M+CH3COO]- 324.13537 170.6
[M+Na-2H]- 286.09619 165.2
[M]+ 265.12097 155.6
[M]- 265.12207 155.6
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

No patent data available for this compound.