CID 3034618

Carbamothioic acid, phenyl-, o-butyl ester

Structural Information

Molecular Formula

C₁₁H₁₅NOS

SMILES

CCCCOC(=S)NC1=CC=CC=C1

InChI

InChI=1S/C11H15NOS/c1-2-3-9-13-11(14)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,14)

InChIKey

AFLJZONKLOTDEJ-UHFFFAOYSA-N

Compound name

O-butyl N-phenylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 209.08743 Da
Monoisotopic Mass: 3.9
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]+	210.09471	146.4
[M+Na]+	232.07665	152.4
[M-H]-	208.08015	149.7
[M+NH4]+	227.12125	165.5
[M+K]+	248.05059	149.2
[M+H-H2O]+	192.08469	139.9
[M+HCOO]-	254.08563	165.4
[M+CH3COO]-	268.10128	186.6
[M+Na-2H]-	230.06210	149.4
[M]+	209.08688	148.3
[M]-	209.08798	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe