CID 395084

Nsc699346

Structural Information

Molecular Formula
C12H15Cl2N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)C(Cl)Cl
InChI
InChI=1S/C12H15Cl2N3O5/c1-5-3-16(12(19)15-10(5)18)8-2-6-7(22-8)4-21-11(9(13)14)17(6)20/h3,6-9,11,20H,2,4H2,1H3,(H,15,18,19)/t6-,7-,8-,11?/m1/s1
InChIKey
SGOCYGRKTCDGNC-RTURUPAASA-N
Compound name
1-[(4aS,6R,7aR)-2-(dichloromethyl)-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

351.03888 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04616 174.6
[M+Na]+ 374.02810 184.4
[M-H]- 350.03160 176.7
[M+NH4]+ 369.07270 184.0
[M+K]+ 390.00204 180.9
[M+H-H2O]+ 334.03614 167.8
[M+HCOO]- 396.03708 175.9
[M+CH3COO]- 410.05273 183.8
[M+Na-2H]- 372.01355 173.5
[M]+ 351.03833 176.5
[M]- 351.03943 176.5
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.