CID 496798

Nsc699342

Structural Information

Molecular Formula
C12H15N3O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC(=NO)[C@H](O2)CSC(=O)C
InChI
InChI=1S/C12H15N3O5S/c1-6-4-15(12(18)13-11(6)17)10-3-8(14-19)9(20-10)5-21-7(2)16/h4,9-10,19H,3,5H2,1-2H3,(H,13,17,18)/t9-,10-/m1/s1
InChIKey
CZJVHKNQFXLLNB-NXEZZACHSA-N
Compound name
S-[[(2S,5R)-3-hydroxyimino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07324 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08052 169.0
[M+Na]+ 336.06246 178.0
[M-H]- 312.06596 173.4
[M+NH4]+ 331.10706 181.4
[M+K]+ 352.03640 174.8
[M+H-H2O]+ 296.07050 161.9
[M+HCOO]- 358.07144 183.6
[M+CH3COO]- 372.08709 201.8
[M+Na-2H]- 334.04791 167.3
[M]+ 313.07269 172.1
[M]- 313.07379 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.