CID 5275469

2,3-bis(5-benzyl-2-thioxo-1,3,5-thiadiazinan-3-yl)-n,n-dimethyl-propanamide

Structural Information

Molecular Formula
C25H31N5OS4
SMILES
CN(C)C(=O)C(CN1CN(CSC1=S)CC2=CC=CC=C2)N3CN(CSC3=S)CC4=CC=CC=C4
InChI
InChI=1S/C25H31N5OS4/c1-26(2)23(31)22(30-17-28(19-35-25(30)33)14-21-11-7-4-8-12-21)15-29-16-27(18-34-24(29)32)13-20-9-5-3-6-10-20/h3-12,22H,13-19H2,1-2H3
InChIKey
DJTOFQGAXGQXIP-UHFFFAOYSA-N
Compound name
2,3-bis(5-benzyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)-N,N-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.1412 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14848 211.8
[M+Na]+ 568.13042 214.0
[M-H]- 544.13392 214.4
[M+NH4]+ 563.17502 212.0
[M+K]+ 584.10436 202.3
[M+H-H2O]+ 528.13846 203.1
[M+HCOO]- 590.13940 202.1
[M+CH3COO]- 604.15505 213.6
[M+Na-2H]- 566.11587 209.1
[M]+ 545.14065 204.7
[M]- 545.14175 204.7
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.