CID 3044898

57841-14-2

Structural Information

Molecular Formula
C12H15NO3S
SMILES
COC1=CC=C(C=C1)OCC2CCNC(=S)O2
InChI
InChI=1S/C12H15NO3S/c1-14-9-2-4-10(5-3-9)15-8-11-6-7-13-12(17)16-11/h2-5,11H,6-8H2,1H3,(H,13,17)
InChIKey
RUPPKWIBJNWUAT-UHFFFAOYSA-N
Compound name
6-[(4-methoxyphenoxy)methyl]-1,3-oxazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.07727 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.084546 154.6
[M+Na]+ 276.066488 160.9
[M-H]- 252.069994 158.9
[M+NH4]+ 271.111093 168.8
[M+K]+ 292.040428 158.2
[M+H-H2O]+ 236.074530 147.2
[M+HCOO]- 298.075471 167.7
[M+CH3COO]- 312.091121 188.5
[M+Na-2H]- 274.051936 156.9
[M]+ 253.07672142 154.6
[M]- 253.07781858 154.6
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.