CID 678987

Ethyl 4-(2-((4-chlorophenyl)thio)acetamido)benzoate

Structural Information

Molecular Formula
C17H16ClNO3S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H16ClNO3S/c1-2-22-17(21)12-3-7-14(8-4-12)19-16(20)11-23-15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKey
USTLQRIMGFRPTK-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.05396 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06124 178.0
[M+Na]+ 372.04318 184.9
[M-H]- 348.04668 184.7
[M+NH4]+ 367.08778 192.1
[M+K]+ 388.01712 179.2
[M+H-H2O]+ 332.05122 171.0
[M+HCOO]- 394.05216 191.8
[M+CH3COO]- 408.06781 210.3
[M+Na-2H]- 370.02863 178.4
[M]+ 349.05341 184.1
[M]- 349.05451 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.