CID 44178

Fenothiocarb

Structural Information

Molecular Formula

C₁₃H₁₉NO₂S

SMILES

CN(C)C(=O)SCCCCOC1=CC=CC=C1

InChI

InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

InChIKey

HMIBKHHNXANVHR-UHFFFAOYSA-N

Compound name

S-(4-phenoxybutyl) N,N-dimethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 18875
Patents: 253.11365 Da
Monoisotopic Mass: 3.3
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]+	254.12093	159.4
[M+Na]+	276.10287	164.4
[M-H]-	252.10637	163.7
[M+NH4]+	271.14747	177.2
[M+K]+	292.07681	162.7
[M+H-H2O]+	236.11091	151.9
[M+HCOO]-	298.11185	178.3
[M+CH3COO]-	312.12750	198.1
[M+Na-2H]-	274.08832	160.7
[M]+	253.11310	164.7
[M]-	253.11420	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe