CID 36867

Orbencarb

Structural Information

Molecular Formula

C₁₂H₁₆ClNOS

SMILES

CCN(CC)C(=O)SCC1=CC=CC=C1Cl

InChI

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

InChIKey

LLLFASISUZUJEQ-UHFFFAOYSA-N

Compound name

S-[(2-chlorophenyl)methyl] N,N-diethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 17765
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]+	258.07140	157.4
[M+Na]+	280.05334	169.5
[M+NH4]+	275.09794	166.5
[M+K]+	296.02728	160.1
[M-H]-	256.05684	160.6
[M+Na-2H]-	278.03879	163.5
[M]+	257.06357	160.8
[M]-	257.06467	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe