CID 11971523

103899-99-6

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.069226	151.2
[M+Na]+	259.051168	158.3
[M-H]-	235.054674	154.4
[M+NH4]+	254.095773	164.7
[M+K]+	275.025108	154.9
[M+H-H2O]+	219.059210	143.6
[M+HCOO]-	281.060151	162.2
[M+CH3COO]-	295.075801	185.6
[M+Na-2H]-	257.036616	152.6
[M]+	236.06140142	148.5
[M]-	236.06249858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe