CID 15954939

Schembl6815899

Structural Information

Molecular Formula

C₁₆H₁₆ClN₃O₂S

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)Cl

InChI

InChI=1S/C16H16ClN3O2S/c1-10(21)18-11-3-5-12(6-4-11)19-16(23)20-13-7-8-15(22-2)14(17)9-13/h3-9H,1-2H3,(H,18,21)(H2,19,20,23)

InChIKey

UIPIFXXAAWLTOI-UHFFFAOYSA-N

Compound name

N-[4-[(3-chloro-4-methoxyphenyl)carbamothioylamino]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 349.0652 Da
Monoisotopic Mass: 3.0
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]+	350.072476	179.0
[M+Na]+	372.054418	185.5
[M-H]-	348.057924	185.8
[M+NH4]+	367.099023	192.7
[M+K]+	388.028358	179.4
[M+H-H2O]+	332.062460	171.8
[M+HCOO]-	394.063401	194.7
[M+CH3COO]-	408.079051	216.2
[M+Na-2H]-	370.039866	180.1
[M]+	349.06465142	182.2
[M]-	349.06574858	182.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe