CID 3044903

57841-31-3

Structural Information

Molecular Formula
C12H15NO2S
SMILES
CC1=CC=C(C=C1)OCC2CCNC(=S)O2
InChI
InChI=1S/C12H15NO2S/c1-9-2-4-10(5-3-9)14-8-11-6-7-13-12(16)15-11/h2-5,11H,6-8H2,1H3,(H,13,16)
InChIKey
UYYVNPBCKABHTR-UHFFFAOYSA-N
Compound name
6-[(4-methylphenoxy)methyl]-1,3-oxazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.08235 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.089626 151.4
[M+Na]+ 260.071568 157.9
[M-H]- 236.075074 155.7
[M+NH4]+ 255.116173 166.3
[M+K]+ 276.045508 154.6
[M+H-H2O]+ 220.079610 144.2
[M+HCOO]- 282.080551 164.2
[M+CH3COO]- 296.096201 186.4
[M+Na-2H]- 258.057016 153.6
[M]+ 237.08180142 149.9
[M]- 237.08289858 149.9
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.