CID 15957669

S-ethyl n-[[(2r,3s,5r)-3-hydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]carbamothioate

Structural Information

Molecular Formula
C12H16IN3O5S
SMILES
CCSC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C12H16IN3O5S/c1-2-22-12(20)14-4-8-7(17)3-9(21-8)16-5-6(13)10(18)15-11(16)19/h5,7-9,17H,2-4H2,1H3,(H,14,20)(H,15,18,19)/t7-,8+,9+/m0/s1
InChIKey
YMNXJGIHXFGYFA-DJLDLDEBSA-N
Compound name
S-ethyl N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.98553 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.99281 186.0
[M+Na]+ 463.97475 186.7
[M-H]- 439.97825 181.9
[M+NH4]+ 459.01935 192.3
[M+K]+ 479.94869 188.9
[M+H-H2O]+ 423.98279 175.2
[M+HCOO]- 485.98373 193.9
[M+CH3COO]- 499.99938 210.4
[M+Na-2H]- 461.96020 171.8
[M]+ 440.98498 185.2
[M]- 440.98608 185.2
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.