CID 82747

10591-84-1

Structural Information

Molecular Formula

C₁₆H₁₆N₂S₄

SMILES

CN(C1=CC=CC=C1)C(=S)SSC(=S)N(C)C2=CC=CC=C2

InChI

InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3

InChIKey

RDQQCSOIXMZZQR-UHFFFAOYSA-N

Compound name

[methyl(phenyl)carbamothioyl]sulfanyl N-methyl-N-phenylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 991
Patents: 364.01962 Da
Monoisotopic Mass: 4.8
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]+	365.02690	166.2
[M+Na]+	387.00884	175.2
[M+NH4]+	382.05344	175.3
[M+K]+	402.98278	163.1
[M-H]-	363.01234	172.1
[M+Na-2H]-	384.99429	173.4
[M]+	364.01907	170.9
[M]-	364.02017	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe