CID 227260

Phenylthilone

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CCC1(C(=O)NC(=O)CS1)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO2S/c1-2-12(9-6-4-3-5-7-9)11(15)13-10(14)8-16-12/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKey
IJCATHLRDWDKAS-UHFFFAOYSA-N
Compound name
2-ethyl-2-phenylthiomorpholine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

235.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.073976 150.3
[M+Na]+ 258.055918 157.7
[M-H]- 234.059424 154.1
[M+NH4]+ 253.100523 168.4
[M+K]+ 274.029858 153.2
[M+H-H2O]+ 218.063960 143.8
[M+HCOO]- 280.064901 164.0
[M+CH3COO]- 294.080551 185.1
[M+Na-2H]- 256.041366 153.1
[M]+ 235.06615142 148.0
[M]- 235.06724858 148.0
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.