CID 496909

Nsc706117

Structural Information

Molecular Formula
C14H18N4O5Se
SMILES
CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(N3O)CC[Se]C#N
InChI
InChI=1S/C14H18N4O5Se/c1-8-5-17(14(20)16-13(8)19)12-4-9-10(23-12)6-22-11(18(9)21)2-3-24-7-15/h5,9-12,21H,2-4,6H2,1H3,(H,16,19,20)
InChIKey
TWECACJQZZCBNI-UHFFFAOYSA-N
Compound name
2-[1-hydroxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-2-yl]ethyl selenocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.04425 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05153 181.7
[M+Na]+ 425.03347 190.8
[M-H]- 401.03697 181.6
[M+NH4]+ 420.07807 188.3
[M+K]+ 441.00741 186.5
[M+H-H2O]+ 385.04151 165.7
[M+HCOO]- 447.04245 189.3
[M+CH3COO]- 461.05810 217.7
[M+Na-2H]- 423.01892 180.6
[M]+ 402.04370 176.5
[M]- 402.04480 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.