CID 3038972

Brn 0564013

Structural Information

Molecular Formula
C19H25N3O
SMILES
CCC(=O)CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3
InChI
InChI=1S/C19H25N3O/c1-2-15(23)7-8-21-9-10-22-13-19-17(11-14(22)12-21)16-5-3-4-6-18(16)20-19/h3-6,14,20H,2,7-13H2,1H3
InChIKey
PKNKMHDAXJMOBH-UHFFFAOYSA-N
Compound name
1-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.19977 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.207046 176.8
[M+Na]+ 334.188988 182.8
[M-H]- 310.192494 176.4
[M+NH4]+ 329.233593 191.2
[M+K]+ 350.162928 175.9
[M+H-H2O]+ 294.197030 167.2
[M+HCOO]- 356.197971 187.4
[M+CH3COO]- 370.213621 184.9
[M+Na-2H]- 332.174436 178.5
[M]+ 311.19922142 173.5
[M]- 311.20031858 173.5
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

No patent data available for this compound.