CID 53728

2-(dimethylamino)-n-methyl-4'-(phenylthio)acetanilide oxalate

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CN(C)CC(=O)N(C)C1=CC=C(C=C1)SC2=CC=CC=C2
InChI
InChI=1S/C17H20N2OS/c1-18(2)13-17(20)19(3)14-9-11-16(12-10-14)21-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKey
MBDJAKLKVMNKMC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-N-methyl-N-(4-phenylsulfanylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12964 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.136916 171.2
[M+Na]+ 323.118858 176.1
[M-H]- 299.122364 180.1
[M+NH4]+ 318.163463 187.1
[M+K]+ 339.092798 173.6
[M+H-H2O]+ 283.126900 162.2
[M+HCOO]- 345.127841 191.5
[M+CH3COO]- 359.143491 213.8
[M+Na-2H]- 321.104306 172.4
[M]+ 300.12909142 174.9
[M]- 300.13018858 174.9
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.