CID 3060771

Nu-1994

Structural Information

Molecular Formula
C15H19N2OS
SMILES
C1CC2C3C(C[S+]2C1)NC(=O)N3CC4=CC=CC=C4
InChI
InChI=1S/C15H18N2OS/c18-15-16-12-10-19-8-4-7-13(19)14(12)17(15)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/p+1
InChIKey
CVIWMFBTEWNABM-UHFFFAOYSA-O
Compound name
3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1218 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12908 158.9
[M+Na]+ 298.11102 170.1
[M+NH4]+ 293.15562 169.4
[M+K]+ 314.08496 167.5
[M-H]- 274.11452 163.0
[M+Na-2H]- 296.09647 162.0
[M]+ 275.12125 162.2
[M]- 275.12235 162.2
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.