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 175.0
[M+Na]+ 338.11852 180.1
[M-H]- 314.12202 182.4
[M+NH4]+ 333.16312 190.0
[M+K]+ 354.09246 176.6
[M+H-H2O]+ 298.12656 166.3
[M+HCOO]- 360.12750 193.9
[M+CH3COO]- 374.14315 210.4
[M+Na-2H]- 336.10397 176.0
[M]+ 315.12875 179.9
[M]- 315.12985 179.9
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.