CID 2828749

S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate

Structural Information

Molecular Formula
C13H17NO2S
SMILES
CC(CSC(=O)C)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO2S/c1-10(9-17-11(2)15)13(16)14-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKey
ULQOPCYTXCELHU-UHFFFAOYSA-N
Compound name
S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

251.098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10528 158.7
[M+Na]+ 274.08722 163.4
[M-H]- 250.09072 161.8
[M+NH4]+ 269.13182 175.7
[M+K]+ 290.06116 160.6
[M+H-H2O]+ 234.09526 151.8
[M+HCOO]- 296.09620 175.3
[M+CH3COO]- 310.11185 195.5
[M+Na-2H]- 272.07267 158.6
[M]+ 251.09745 160.9
[M]- 251.09855 160.9
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

No patent data available for this compound.