CID 99602

23515-00-6

Structural Information

Molecular Formula

C₁₂H₁₆N₂S₂

SMILES

CCN1CN(C(=S)SC1)CC2=CC=CC=C2

InChI

InChI=1S/C12H16N2S2/c1-2-13-9-14(12(15)16-10-13)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

InChIKey

DJCAGMWMFPMXHO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 252.07549 Da
Monoisotopic Mass: 3.1
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]+	253.08277	152.1
[M+Na]+	275.06471	159.5
[M-H]-	251.06821	155.3
[M+NH4]+	270.10931	167.5
[M+K]+	291.03865	153.5
[M+H-H2O]+	235.07275	144.6
[M+HCOO]-	297.07369	160.1
[M+CH3COO]-	311.08934	162.6
[M+Na-2H]-	273.05016	151.7
[M]+	252.07494	150.5
[M]-	252.07604	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe