CID 2896541

3-(benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride

Structural Information

Molecular Formula
C11H15NO2S
SMILES
C1CS(=O)(=O)CC1NCC2=CC=CC=C2
InChI
InChI=1S/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKey
NIAUYOOLQHAXNR-UHFFFAOYSA-N
Compound name
N-benzyl-1,1-dioxothiolan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

225.08235 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.089626 147.4
[M+Na]+ 248.071568 155.0
[M-H]- 224.075074 154.2
[M+NH4]+ 243.116173 169.4
[M+K]+ 264.045508 151.5
[M+H-H2O]+ 208.079610 141.7
[M+HCOO]- 270.080551 167.4
[M+CH3COO]- 284.096201 185.4
[M+Na-2H]- 246.057016 150.7
[M]+ 225.08180142 147.3
[M]- 225.08289858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe