CID 47003287

N-(3-chloro-4-cyanophenyl)(propan-2-yloxy)carbothioamide

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

CC(C)OC(=S)NC1=CC(=C(C=C1)C#N)Cl

InChI

InChI=1S/C11H11ClN2OS/c1-7(2)15-11(16)14-9-4-3-8(6-13)10(12)5-9/h3-5,7H,1-2H3,(H,14,16)

InChIKey

KQONCFCZEYDGPM-UHFFFAOYSA-N

Compound name

O-propan-2-yl N-(3-chloro-4-cyanophenyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.02806 Da
Monoisotopic Mass: 4.0
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]+	255.035336	160.0
[M+Na]+	277.017278	170.3
[M-H]-	253.020784	164.2
[M+NH4]+	272.061883	176.8
[M+K]+	292.991218	165.6
[M+H-H2O]+	237.025320	148.7
[M+HCOO]-	299.026261	170.6
[M+CH3COO]-	313.041911	205.5
[M+Na-2H]-	275.002726	160.0
[M]+	254.02751142	158.6
[M]-	254.02860858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.