CID 511606

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

Structural Information

Molecular Formula
C16H16N2O3S2
SMILES
C1N(CSC(=S)N1C2=CC=CO2)C(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H16N2O3S2/c19-15(20)13(9-12-5-2-1-3-6-12)17-10-18(16(22)23-11-17)14-7-4-8-21-14/h1-8,13H,9-11H2,(H,19,20)
InChIKey
BXGKLZLBUONLCL-UHFFFAOYSA-N
Compound name
2-[5-(furan-2-yl)-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

348.06024 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06752 176.7
[M+Na]+ 371.04946 182.9
[M-H]- 347.05296 182.6
[M+NH4]+ 366.09406 187.4
[M+K]+ 387.02340 178.2
[M+H-H2O]+ 331.05750 169.6
[M+HCOO]- 393.05844 182.7
[M+CH3COO]- 407.07409 185.6
[M+Na-2H]- 369.03491 173.4
[M]+ 348.05969 176.3
[M]- 348.06079 176.3
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.