CID 11971523

2-acetyl-3-phenyl-tetrahydro-1,2,4-oxadiazine-5-thion

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CC(=O)N1C(NC(=S)CO1)C2=CC=CC=C2
InChI
InChI=1S/C11H12N2O2S/c1-8(14)13-11(12-10(16)7-15-13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,16)
InChIKey
SSISDRGJRJSBMM-UHFFFAOYSA-N
Compound name
1-(3-phenyl-5-sulfanylidene-1,2,4-oxadiazinan-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.06195 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 151.2
[M+Na]+ 259.05117 158.3
[M-H]- 235.05467 154.4
[M+NH4]+ 254.09577 164.7
[M+K]+ 275.02511 154.9
[M+H-H2O]+ 219.05921 143.6
[M+HCOO]- 281.06015 162.2
[M+CH3COO]- 295.07580 185.6
[M+Na-2H]- 257.03662 152.6
[M]+ 236.06140 148.5
[M]- 236.06250 148.5
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