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]+ 252.05113 151.7
[M+Na]+ 274.03307 158.5
[M-H]- 250.03657 156.3
[M+NH4]+ 269.07767 168.0
[M+K]+ 290.00701 153.2
[M+H-H2O]+ 234.04111 144.8
[M+HCOO]- 296.04205 160.1
[M+CH3COO]- 310.05770 191.5
[M+Na-2H]- 272.01852 150.6
[M]+ 251.04330 149.8
[M]- 251.04440 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.