CID 203350

O-toluic acid, alpha-(phenylthio)-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H21NO2S
SMILES
CN(C)CCOC(=O)C1=CC=CC=C1CSC2=CC=CC=C2
InChI
InChI=1S/C18H21NO2S/c1-19(2)12-13-21-18(20)17-11-7-6-8-15(17)14-22-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3
InChIKey
JJQXEHABFDWXCC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(phenylsulfanylmethyl)benzoate
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.

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No patent data available for this compound.