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]+ 220.079076 143.0
[M+Na]+ 242.061018 151.3
[M-H]- 218.064524 144.4
[M+NH4]+ 237.105623 163.5
[M+K]+ 258.034958 147.6
[M+H-H2O]+ 202.069060 137.4
[M+HCOO]- 264.070001 152.2
[M+CH3COO]- 278.085651 154.6
[M+Na-2H]- 240.046466 150.7
[M]+ 219.07125142 141.5
[M]- 219.07234858 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.