CID 67686

Sulbentine

Structural Information

Molecular Formula
C17H18N2S2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2
InChIKey
QFVAWNPSRQWSDU-UHFFFAOYSA-N
Compound name
3,5-dibenzyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

2231
Patents

314.09116 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09844 166.4
[M+Na]+ 337.08038 181.2
[M+NH4]+ 332.12498 176.2
[M+K]+ 353.05432 168.1
[M-H]- 313.08388 173.2
[M+Na-2H]- 335.06583 176.0
[M]+ 314.09061 171.6
[M]- 314.09171 171.6
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

patents stripe