CID 5275463

2,3-bis(5-benzyl-2-thioxo-1,3,5-thiadiazinan-3-yl)propanoic acid

Structural Information

Molecular Formula
C23H26N4O2S4
SMILES
C1N(CSC(=S)N1CC(C(=O)O)N2CN(CSC2=S)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C23H26N4O2S4/c28-21(29)20(27-15-25(17-33-23(27)31)12-19-9-5-2-6-10-19)13-26-14-24(16-32-22(26)30)11-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,28,29)
InChIKey
YDILCEMXQAUXMB-UHFFFAOYSA-N
Compound name
2,3-bis(5-benzyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.0939 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.10118 204.0
[M+Na]+ 541.08312 207.1
[M-H]- 517.08662 204.6
[M+NH4]+ 536.12772 204.2
[M+K]+ 557.05706 194.5
[M+H-H2O]+ 501.09116 196.5
[M+HCOO]- 563.09210 192.9
[M+CH3COO]- 577.10775 205.9
[M+Na-2H]- 539.06857 201.3
[M]+ 518.09335 195.6
[M]- 518.09445 195.6
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

No patent data available for this compound.