CID 511609

2-(5-benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C19H20N2O2S2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)C(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C19H20N2O2S2/c22-18(23)17(11-15-7-3-1-4-8-15)21-13-20(19(24)25-14-21)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,23)
InChIKey
KUNBOCIUHGQVDH-UHFFFAOYSA-N
Compound name
2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.09662 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10390 182.1
[M+Na]+ 395.08584 186.5
[M-H]- 371.08934 186.1
[M+NH4]+ 390.13044 190.8
[M+K]+ 411.05978 178.9
[M+H-H2O]+ 355.09388 173.3
[M+HCOO]- 417.09482 186.5
[M+CH3COO]- 431.11047 189.3
[M+Na-2H]- 393.07129 179.9
[M]+ 372.09607 179.5
[M]- 372.09717 179.5
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.