CID 511604

3-[5-(2-furyl)-6-thioxo-1,3,5-thiadiazinan-3-yl]propanoic acid

Structural Information

Molecular Formula
C10H12N2O3S2
SMILES
C1N(CSC(=S)N1C2=CC=CO2)CCC(=O)O
InChI
InChI=1S/C10H12N2O3S2/c13-9(14)3-4-11-6-12(10(16)17-7-11)8-2-1-5-15-8/h1-2,5H,3-4,6-7H2,(H,13,14)
InChIKey
XHQCRQLOPXQBKE-UHFFFAOYSA-N
Compound name
3-[5-(furan-2-yl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.02893 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.036206 157.1
[M+Na]+ 295.018148 164.6
[M-H]- 271.021654 160.2
[M+NH4]+ 290.062753 171.3
[M+K]+ 310.992088 161.1
[M+H-H2O]+ 255.026190 151.0
[M+HCOO]- 317.027131 164.3
[M+CH3COO]- 331.042781 190.0
[M+Na-2H]- 293.003596 154.8
[M]+ 272.02838142 157.5
[M]- 272.02947858 157.5
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.