CID 511607

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

Structural Information

Molecular Formula
C13H16N2O2S2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)CCC(=O)O
InChI
InChI=1S/C13H16N2O2S2/c16-12(17)6-7-14-9-15(13(18)19-10-14)8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)
InChIKey
JPKJANAMJVENGL-UHFFFAOYSA-N
Compound name
3-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.0653 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07258 163.0
[M+Na]+ 319.05452 168.8
[M-H]- 295.05802 164.4
[M+NH4]+ 314.09912 175.4
[M+K]+ 335.02846 162.5
[M+H-H2O]+ 279.06256 155.5
[M+HCOO]- 341.06350 168.7
[M+CH3COO]- 355.07915 196.7
[M+Na-2H]- 317.03997 161.4
[M]+ 296.06475 161.4
[M]- 296.06585 161.4
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.