CID 567790

61670-49-3

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS₂

SMILES

CCN(CC)C(=O)SC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C12H14N2OS2/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3

InChIKey

KLVODDRHDHNROP-UHFFFAOYSA-N

Compound name

S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 266.05475 Da
Monoisotopic Mass: 3.6
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]+	267.06203	157.1
[M+Na]+	289.04397	166.7
[M-H]-	265.04747	162.1
[M+NH4]+	284.08857	176.9
[M+K]+	305.01791	162.8
[M+H-H2O]+	249.05201	150.9
[M+HCOO]-	311.05295	171.5
[M+CH3COO]-	325.06860	198.4
[M+Na-2H]-	287.02942	158.6
[M]+	266.05420	163.9
[M]-	266.05530	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe