CID 75481236

Rac-(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 143.0
[M+Na]+ 242.06102 151.3
[M-H]- 218.06452 144.4
[M+NH4]+ 237.10562 163.5
[M+K]+ 258.03496 147.6
[M+H-H2O]+ 202.06906 137.4
[M+HCOO]- 264.07000 152.2
[M+CH3COO]- 278.08565 154.6
[M+Na-2H]- 240.04647 150.7
[M]+ 219.07125 141.5
[M]- 219.07235 141.5
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.