CID 10862879

1-[(2r,4s,5r)-4-azido-5-[(1,3-dithioxoisoindolin-2-yl)methyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H16N6O3S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=S)C4=CC=CC=C4C3=S)N=[N+]=[N-]
InChI
InChI=1S/C18H16N6O3S2/c1-9-7-23(18(26)20-15(9)25)14-6-12(21-22-19)13(27-14)8-24-16(28)10-4-2-3-5-11(10)17(24)29/h2-5,7,12-14H,6,8H2,1H3,(H,20,25,26)/t12-,13+,14+/m0/s1
InChIKey
MNPXIYDXWYZSDE-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.07254 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07982 200.7
[M+Na]+ 451.06176 210.2
[M-H]- 427.06526 210.3
[M+NH4]+ 446.10636 210.4
[M+K]+ 467.03570 197.9
[M+H-H2O]+ 411.06980 197.7
[M+HCOO]- 473.07074 213.4
[M+CH3COO]- 487.08639 224.5
[M+Na-2H]- 449.04721 200.8
[M]+ 428.07199 199.7
[M]- 428.07309 199.7
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.