CID 1715622

5-octyl-1,3,5-triazinane-2-thione

Structural Information

Molecular Formula
C11H23N3S
SMILES
CCCCCCCCN1CNC(=S)NC1
InChI
InChI=1S/C11H23N3S/c1-2-3-4-5-6-7-8-14-9-12-11(15)13-10-14/h2-10H2,1H3,(H2,12,13,15)
InChIKey
VPZSFUAFZXTUTK-UHFFFAOYSA-N
Compound name
5-octyl-1,3,5-triazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

229.16127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.168546 155.8
[M+Na]+ 252.150488 160.0
[M-H]- 228.153994 151.0
[M+NH4]+ 247.195093 169.1
[M+K]+ 268.124428 154.6
[M+H-H2O]+ 212.158530 148.1
[M+HCOO]- 274.159471 163.5
[M+CH3COO]- 288.175121 185.5
[M+Na-2H]- 250.135936 154.9
[M]+ 229.16072142 151.8
[M]- 229.16181858 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe