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

0
Patents

229.16127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.16855 155.8
[M+Na]+ 252.15049 160.0
[M-H]- 228.15399 151.0
[M+NH4]+ 247.19509 169.1
[M+K]+ 268.12443 154.6
[M+H-H2O]+ 212.15853 148.1
[M+HCOO]- 274.15947 163.5
[M+CH3COO]- 288.17512 185.5
[M+Na-2H]- 250.13594 154.9
[M]+ 229.16072 151.8
[M]- 229.16182 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