CID 511605

4-[5-(2-furyl)-6-thioxo-1,3,5-thiadiazinan-3-yl]butanoic acid

Structural Information

Molecular Formula
C11H14N2O3S2
SMILES
C1N(CSC(=S)N1C2=CC=CO2)CCCC(=O)O
InChI
InChI=1S/C11H14N2O3S2/c14-10(15)4-1-5-12-7-13(11(17)18-8-12)9-3-2-6-16-9/h2-3,6H,1,4-5,7-8H2,(H,14,15)
InChIKey
DQAPGIUJZZBNNW-UHFFFAOYSA-N
Compound name
4-[5-(furan-2-yl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.0446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05188 161.2
[M+Na]+ 309.03382 168.3
[M-H]- 285.03732 164.1
[M+NH4]+ 304.07842 174.8
[M+K]+ 325.00776 164.6
[M+H-H2O]+ 269.04186 154.9
[M+HCOO]- 331.04280 168.1
[M+CH3COO]- 345.05845 192.9
[M+Na-2H]- 307.01927 158.5
[M]+ 286.04405 161.9
[M]- 286.04515 161.9
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.