CID 1591502

Propyl 4-({[(3-methylbenzoyl)amino]carbothioyl}amino)benzoate

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃S

SMILES

CCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC(=C2)C

InChI

InChI=1S/C19H20N2O3S/c1-3-11-24-18(23)14-7-9-16(10-8-14)20-19(25)21-17(22)15-6-4-5-13(2)12-15/h4-10,12H,3,11H2,1-2H3,(H2,20,21,22,25)

InChIKey

CKPJJDGKAHXHIN-UHFFFAOYSA-N

Compound name

propyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.11948 Da
Monoisotopic Mass: 4.6
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]+	357.126756	185.2
[M+Na]+	379.108698	189.5
[M-H]-	355.112204	191.3
[M+NH4]+	374.153303	197.5
[M+K]+	395.082638	184.9
[M+H-H2O]+	339.116740	176.4
[M+HCOO]-	401.117681	202.7
[M+CH3COO]-	415.133331	216.7
[M+Na-2H]-	377.094146	184.3
[M]+	356.11893142	187.4
[M]-	356.12002858	187.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.