CID 9798473

Schembl6816348

Structural Information

Molecular Formula

C₁₆H₁₆ClN₃O₂S

SMILES

CC1=CC(=CC(=C1O)Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C

InChI

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

InChIKey

NOLABLXHJMFHFY-UHFFFAOYSA-N

Compound name

N-[4-[(3-chloro-4-hydroxy-5-methylphenyl)carbamothioylamino]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 349.0652 Da
Monoisotopic Mass: 2.9
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]+	350.072476	179.0
[M+Na]+	372.054418	185.9
[M-H]-	348.057924	184.8
[M+NH4]+	367.099023	192.2
[M+K]+	388.028358	179.1
[M+H-H2O]+	332.062460	172.3
[M+HCOO]-	394.063401	193.1
[M+CH3COO]-	408.079051	215.2
[M+Na-2H]-	370.039866	179.0
[M]+	349.06465142	180.8
[M]-	349.06574858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe