CID 34192

Thiobencarb

Structural Information

Molecular Formula

C₁₂H₁₆ClNOS

SMILES

CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

QHTQREMOGMZHJV-UHFFFAOYSA-N

Compound name

S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 119
References: 31999
Patents: 257.06412 Da
Monoisotopic Mass: 3.4
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]+	258.071396	156.3
[M+Na]+	280.053338	163.5
[M-H]-	256.056844	161.3
[M+NH4]+	275.097943	175.3
[M+K]+	296.027278	159.7
[M+H-H2O]+	240.061380	150.6
[M+HCOO]-	302.062321	170.9
[M+CH3COO]-	316.077971	197.9
[M+Na-2H]-	278.038786	157.1
[M]+	257.06357142	162.3
[M]-	257.06466858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe