CID 26558

(o-(benzylthio)phenyl)acetic acid 2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C19H23NO2S
SMILES
CN(C)CCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2
InChI
InChI=1S/C19H23NO2S/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3
InChIKey
XYUPIDKORPJXIT-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(2-benzylsulfanylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.14496 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.152236 179.4
[M+Na]+ 352.134178 184.1
[M-H]- 328.137684 186.7
[M+NH4]+ 347.178783 193.9
[M+K]+ 368.108118 180.4
[M+H-H2O]+ 312.142220 170.5
[M+HCOO]- 374.143161 198.0
[M+CH3COO]- 388.158811 213.3
[M+Na-2H]- 350.119626 179.9
[M]+ 329.14441142 184.7
[M]- 329.14550858 184.7
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.