CID 27074

O-(benzylthio)benzoic acid 2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C18H21NO2S
SMILES
CN(C)CCOC(=O)C1=CC=CC=C1SCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO2S/c1-19(2)12-13-21-18(20)16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKey
VPOMOLDSMRXOHQ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-benzylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13658 173.6
[M+Na]+ 338.11852 186.2
[M+NH4]+ 333.16312 182.1
[M+K]+ 354.09246 176.4
[M-H]- 314.12202 178.9
[M+Na-2H]- 336.10397 182.1
[M]+ 315.12875 177.4
[M]- 315.12985 177.4
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.