CID 75481236

(1r,9s)-9-methyl-8-oxa-10-azatricyclo[7.3.1.0,2,7]trideca-2,4,6-triene-11-thione

Structural Information

Molecular Formula
C12H13NOS
SMILES
C[C@]12C[C@H](CC(=S)N1)C3=CC=CC=C3O2
InChI
InChI=1S/C12H13NOS/c1-12-7-8(6-11(15)13-12)9-4-2-3-5-10(9)14-12/h2-5,8H,6-7H2,1H3,(H,13,15)/t8-,12-/m0/s1
InChIKey
LVPAGNWZPXFPIS-UFBFGSQYSA-N
Compound name
(1R,9S)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.0718 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07908 146.5
[M+Na]+ 242.06102 159.6
[M+NH4]+ 237.10562 158.4
[M+K]+ 258.03496 148.3
[M-H]- 218.06452 149.9
[M+Na-2H]- 240.04647 151.3
[M]+ 219.07125 150.1
[M]- 219.07235 150.1
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.