CID 393260

Nsc694910

Structural Information

Molecular Formula
C12H16ClN3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)CCl
InChI
InChI=1S/C12H16ClN3O5/c1-6-4-15(12(18)14-11(6)17)9-2-7-8(21-9)5-20-10(3-13)16(7)19/h4,7-10,19H,2-3,5H2,1H3,(H,14,17,18)/t7-,8-,9-,10?/m1/s1
InChIKey
VRJKMOCUAGPFBC-PBVVMKELSA-N
Compound name
1-[(4aS,6R,7aR)-2-(chloromethyl)-1-hydroxy-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07785 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08513 170.5
[M+Na]+ 340.06707 180.5
[M-H]- 316.07057 173.1
[M+NH4]+ 335.11167 180.9
[M+K]+ 356.04101 177.2
[M+H-H2O]+ 300.07511 163.0
[M+HCOO]- 362.07605 177.7
[M+CH3COO]- 376.09170 180.5
[M+Na-2H]- 338.05252 171.0
[M]+ 317.07730 171.9
[M]- 317.07840 171.9
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.