CID 15954746

Schembl6816211

Structural Information

Molecular Formula

C₂₂H₂₀ClN₃OS

SMILES

CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C)Cl

InChI

InChI=1S/C22H20ClN3OS/c1-14-5-3-4-6-19(14)21(27)24-16-9-11-17(12-10-16)25-22(28)26-18-8-7-15(2)20(23)13-18/h3-13H,1-2H3,(H,24,27)(H2,25,26,28)

InChIKey

OVEZYAVCJYOATK-UHFFFAOYSA-N

Compound name

N-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]phenyl]-2-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 409.10156 Da
Monoisotopic Mass: 5.0
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]+	410.108836	196.9
[M+Na]+	432.090778	203.3
[M-H]-	408.094284	206.5
[M+NH4]+	427.135383	208.0
[M+K]+	448.064718	195.1
[M+H-H2O]+	392.098820	188.4
[M+HCOO]-	454.099761	211.8
[M+CH3COO]-	468.115411	228.9
[M+Na-2H]-	430.076226	197.1
[M]+	409.10101142	199.0
[M]-	409.10210858	199.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe