CID 3051767

3-allyl-1,2,3,3a,4,5-hexahydro-6-canthinon hydrochloride

Structural Information

Molecular Formula
C17H18N2O
SMILES
C=CCN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C17H18N2O/c1-2-10-18-11-9-13-12-5-3-4-6-14(12)19-16(20)8-7-15(18)17(13)19/h2-6,15H,1,7-11H2
InChIKey
YJODWEANYFVFSA-UHFFFAOYSA-N
Compound name
6-prop-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

266.1419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14918 162.2
[M+Na]+ 289.13112 171.1
[M-H]- 265.13462 164.7
[M+NH4]+ 284.17572 181.3
[M+K]+ 305.10506 164.7
[M+H-H2O]+ 249.13916 153.8
[M+HCOO]- 311.14010 177.7
[M+CH3COO]- 325.15575 173.3
[M+Na-2H]- 287.11657 166.4
[M]+ 266.14135 161.8
[M]- 266.14245 161.8
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.