CID 3044909

57841-38-0

Structural Information

Molecular Formula
C13H17NO2S
SMILES
CC1=CC(=CC(=C1)OCC2CCNC(=S)O2)C
InChI
InChI=1S/C13H17NO2S/c1-9-5-10(2)7-12(6-9)15-8-11-3-4-14-13(17)16-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,17)
InChIKey
FJYZGKFLWKKSIX-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10528 156.6
[M+Na]+ 274.08722 169.2
[M+NH4]+ 269.13182 164.9
[M+K]+ 290.06116 160.7
[M-H]- 250.09072 161.2
[M+Na-2H]- 272.07267 161.9
[M]+ 251.09745 160.2
[M]- 251.09855 160.2
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.