CID 3042449

4h-1,3-thiazin-4-one, tetrahydro-3-(alpha-methylbenzyl)-2-thioxo-, (+)-

Structural Information

Molecular Formula
C12H13NOS2
SMILES
C[C@@H](C1=CC=CC=C1)N2C(=O)CCSC2=S
InChI
InChI=1S/C12H13NOS2/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-16-12(13)15/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKey
AIXZXZDOVAKSCH-VIFPVBQESA-N
Compound name
3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04385 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.051126 151.7
[M+Na]+ 274.033068 158.5
[M-H]- 250.036574 156.3
[M+NH4]+ 269.077673 168.0
[M+K]+ 290.007008 153.2
[M+H-H2O]+ 234.041110 144.8
[M+HCOO]- 296.042051 160.1
[M+CH3COO]- 310.057701 191.5
[M+Na-2H]- 272.018516 150.6
[M]+ 251.04330142 149.8
[M]- 251.04439858 149.8
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.