CID 3049872

3-propyl-1,2,3,3a,4,5-hexahydrocanthin-6-one hydrochloride

Structural Information

Molecular Formula
C17H20N2O
SMILES
CCCN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C17H20N2O/c1-2-10-18-11-9-13-12-5-3-4-6-14(12)19-16(20)8-7-15(18)17(13)19/h3-6,15H,2,7-11H2,1H3
InChIKey
LOKSYEXPXJMCNR-UHFFFAOYSA-N
Compound name
6-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.15756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.16484 162.9
[M+Na]+ 291.14678 177.0
[M+NH4]+ 286.19138 172.8
[M+K]+ 307.12072 170.0
[M-H]- 267.15028 165.5
[M+Na-2H]- 289.13223 166.3
[M]+ 268.15701 165.7
[M]- 268.15811 165.7
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.