CID 99221

14318-39-9

Structural Information

Molecular Formula

C₁₁H₁₄N₂S₂

SMILES

CN1CN(C(=S)SC1)CC2=CC=CC=C2

InChI

InChI=1S/C11H14N2S2/c1-12-8-13(11(14)15-9-12)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChIKey

BFLHJRCTMSBRPJ-UHFFFAOYSA-N

Compound name

3-benzyl-5-methyl-1,3,5-thiadiazinane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 238.05984 Da
Monoisotopic Mass: 2.8
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]+	239.067116	148.0
[M+Na]+	261.049058	155.9
[M-H]-	237.052564	151.4
[M+NH4]+	256.093663	164.0
[M+K]+	277.022998	150.1
[M+H-H2O]+	221.057100	140.8
[M+HCOO]-	283.058041	156.3
[M+CH3COO]-	297.073691	158.9
[M+Na-2H]-	259.034506	148.1
[M]+	238.05929142	146.1
[M]-	238.06038858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe