CID 511616

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

Structural Information

Molecular Formula
C26H44N2S2
SMILES
CCCCCCCCCCCCCCCCN1CN(C(=S)SC1)CC2=CC=CC=C2
InChI
InChI=1S/C26H44N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-23-28(26(29)30-24-27)22-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24H2,1H3
InChIKey
PRSXSYGCALMWKB-UHFFFAOYSA-N
Compound name
3-benzyl-5-hexadecyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.2946 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30188 207.1
[M+Na]+ 471.28382 208.1
[M-H]- 447.28732 207.2
[M+NH4]+ 466.32842 214.4
[M+K]+ 487.25776 198.9
[M+H-H2O]+ 431.29186 196.7
[M+HCOO]- 493.29280 210.5
[M+CH3COO]- 507.30845 232.6
[M+Na-2H]- 469.26927 200.6
[M]+ 448.29405 210.0
[M]- 448.29515 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.