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]+ 267.149176 162.2
[M+Na]+ 289.131118 171.1
[M-H]- 265.134624 164.7
[M+NH4]+ 284.175723 181.3
[M+K]+ 305.105058 164.7
[M+H-H2O]+ 249.139160 153.8
[M+HCOO]- 311.140101 177.7
[M+CH3COO]- 325.155751 173.3
[M+Na-2H]- 287.116566 166.4
[M]+ 266.14135142 161.8
[M]- 266.14244858 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.