CID 6446900

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

Structural Information

Molecular Formula
C18H20N2O
SMILES
C/C=C/CN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C18H20N2O/c1-2-3-11-19-12-10-14-13-6-4-5-7-15(13)20-17(21)9-8-16(19)18(14)20/h2-7,16H,8-12H2,1H3/b3-2+
InChIKey
YTYCXYBVRMVDTN-NSCUHMNNSA-N
Compound name
6-[(E)-but-2-enyl]-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

280.15756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16484 167.1
[M+Na]+ 303.14678 175.6
[M-H]- 279.15028 169.4
[M+NH4]+ 298.19138 185.7
[M+K]+ 319.12072 168.9
[M+H-H2O]+ 263.15482 158.5
[M+HCOO]- 325.15576 182.2
[M+CH3COO]- 339.17141 177.7
[M+Na-2H]- 301.13223 170.8
[M]+ 280.15701 166.9
[M]- 280.15811 166.9
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.