CID 121032

Jkb3jj3px8

Structural Information

Molecular Formula

C₁₂H₁₆N₂OS₂

SMILES

C1N(CSC(=S)N1CC2=CC=CC=C2)CCO

InChI

InChI=1S/C12H16N2OS2/c15-7-6-13-9-14(12(16)17-10-13)8-11-4-2-1-3-5-11/h1-5,15H,6-10H2

InChIKey

VLOGSPXFMPIPMA-UHFFFAOYSA-N

Compound name

3-benzyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.0704 Da
Monoisotopic Mass: 2.1
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]+	269.077676	155.8
[M+Na]+	291.059618	162.4
[M-H]-	267.063124	157.4
[M+NH4]+	286.104223	169.6
[M+K]+	307.033558	155.9
[M+H-H2O]+	251.067660	148.4
[M+HCOO]-	313.068601	162.4
[M+CH3COO]-	327.084251	165.3
[M+Na-2H]-	289.045066	155.2
[M]+	268.06985142	153.7
[M]-	268.07094858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe