CID 7229

95-30-7

Structural Information

Molecular Formula

C₁₂H₁₄N₂S₃

SMILES

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

InChI

InChI=1S/C12H14N2S3/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

LFMQNMXVVXHZCC-UHFFFAOYSA-N

Compound name

1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1749
Patents: 282.03192 Da
Monoisotopic Mass: 4.2
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]+	283.03920	156.8
[M+Na]+	305.02114	167.5
[M+NH4]+	300.06574	166.5
[M+K]+	320.99508	157.0
[M-H]-	281.02464	160.2
[M+Na-2H]-	303.00659	161.3
[M]+	282.03137	160.7
[M]-	282.03247	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe