CID 3002858

(5r)-1-acetyl-5-oxo-4-benzyl-2-thioxoimidazolidine

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC(=O)N1C(=O)[C@H](NC1=S)CC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S/c1-8(15)14-11(16)10(13-12(14)17)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,17)/t10-/m1/s1
InChIKey
LFLSWDBNJSBMNR-SNVBAGLBSA-N
Compound name
(5R)-3-acetyl-5-benzyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.069226 155.5
[M+Na]+ 271.051168 164.2
[M-H]- 247.054674 158.8
[M+NH4]+ 266.095773 172.0
[M+K]+ 287.025108 159.2
[M+H-H2O]+ 231.059210 148.7
[M+HCOO]- 293.060151 169.3
[M+CH3COO]- 307.075801 188.4
[M+Na-2H]- 269.036616 153.3
[M]+ 248.06140142 154.7
[M]- 248.06249858 154.7
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

No patent data available for this compound.