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]+ 273.03621 157.1
[M+Na]+ 295.01815 164.6
[M-H]- 271.02165 160.2
[M+NH4]+ 290.06275 171.3
[M+K]+ 310.99209 161.1
[M+H-H2O]+ 255.02619 151.0
[M+HCOO]- 317.02713 164.3
[M+CH3COO]- 331.04278 190.0
[M+Na-2H]- 293.00360 154.8
[M]+ 272.02838 157.5
[M]- 272.02948 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.