CID 24840758

2h-1,2,4-oxadiazine-5(6h)-thione, dihydro-2-acetyl-6-methyl-3-(2-methylphenyl)-, cis-(+-)-

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
C[C@H]1C(=S)N[C@H](N(O1)C(=O)C)C2=CC=CC=C2C
InChI
InChI=1S/C13H16N2O2S/c1-8-6-4-5-7-11(8)12-14-13(18)9(2)17-15(12)10(3)16/h4-7,9,12H,1-3H3,(H,14,18)/t9-,12+/m0/s1
InChIKey
XYNYXKLWEBVFEL-JOYOIKCWSA-N
Compound name
1-[(3R,6S)-6-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazinan-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

264.09326 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 159.9
[M+Na]+ 287.08248 167.8
[M-H]- 263.08598 163.4
[M+NH4]+ 282.12708 172.8
[M+K]+ 303.05642 163.9
[M+H-H2O]+ 247.09052 152.4
[M+HCOO]- 309.09146 170.1
[M+CH3COO]- 323.10711 194.1
[M+Na-2H]- 285.06793 158.9
[M]+ 264.09271 158.7
[M]- 264.09381 158.7
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

patents stripe