CID 308396

Nsc209910

Structural Information

Molecular Formula

C₂₇H₅₀N₂S₂

SMILES

C1CCCCCC(CCCCC1)N2CN(C(=S)SC2)C3CCCCCCCCCCC3

InChI

InChI=1S/C27H50N2S2/c30-27-29(26-21-17-13-9-5-2-6-10-14-18-22-26)23-28(24-31-27)25-19-15-11-7-3-1-4-8-12-16-20-25/h25-26H,1-24H2

InChIKey

CJFAIXBNZPIDFS-UHFFFAOYSA-N

Compound name

3,5-di(cyclododecyl)-1,3,5-thiadiazinane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 466.34155 Da
Monoisotopic Mass: 11.4
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]+	467.34883	201.1
[M+Na]+	489.33077	195.8
[M-H]-	465.33427	198.0
[M+NH4]+	484.37537	201.0
[M+K]+	505.30471	191.8
[M+H-H2O]+	449.33881	197.6
[M+HCOO]-	511.33975	193.4
[M+CH3COO]-	525.35540	200.8
[M+Na-2H]-	487.31622	189.5
[M]+	466.34100	178.8
[M]-	466.34210	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe