CID 846639

333454-64-1

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃S

SMILES

COC1=CC(=C(C=C1)OC)NC(=O)CSC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H16ClNO3S/c1-20-12-5-8-15(21-2)14(9-12)18-16(19)10-22-13-6-3-11(17)4-7-13/h3-9H,10H2,1-2H3,(H,18,19)

InChIKey

NTXUJHDNSXDJFH-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 337.05396 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.061236	174.0
[M+Na]+	360.043178	182.1
[M-H]-	336.046684	181.0
[M+NH4]+	355.087783	188.9
[M+K]+	376.017118	176.7
[M+H-H2O]+	320.051220	167.0
[M+HCOO]-	382.052161	188.8
[M+CH3COO]-	396.067811	209.1
[M+Na-2H]-	358.028626	175.2
[M]+	337.05341142	181.4
[M]-	337.05450858	181.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.