CID 3051773

3-(2-propynyl)-1,2,3,3a,4,5-hexahydrocanthin-6-one hydrochloride

Structural Information

Molecular Formula
C17H16N2O
SMILES
C#CCN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C17H16N2O/c1-2-10-18-11-9-13-12-5-3-4-6-14(12)19-16(20)8-7-15(18)17(13)19/h1,3-6,15H,7-11H2
InChIKey
KAYXQPUTNRRSGU-UHFFFAOYSA-N
Compound name
6-prop-2-ynyl-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

264.12625 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.13353 162.5
[M+Na]+ 287.11547 174.5
[M-H]- 263.11897 162.8
[M+NH4]+ 282.16007 179.3
[M+K]+ 303.08941 163.5
[M+H-H2O]+ 247.12351 148.4
[M+HCOO]- 309.12445 172.7
[M+CH3COO]- 323.14010 171.8
[M+Na-2H]- 285.10092 165.5
[M]+ 264.12570 156.6
[M]- 264.12680 156.6
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.