CID 512608

99641-47-1

Structural Information

Molecular Formula
C9H10BrN2O8P
SMILES
C1C2C([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)Br)O)OP(=O)(O1)O
InChI
InChI=1S/C9H10BrN2O8P/c10-3-1-12(9(15)11-7(3)14)8-5(13)6-4(19-8)2-18-21(16,17)20-6/h1,4-6,8,13H,2H2,(H,16,17)(H,11,14,15)/t4?,5-,6?,8-/m1/s1
InChIKey
PYITZFOYKGUPJT-DVMOCUDESA-N
Compound name
5-bromo-1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.93582 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.94310 176.5
[M+Na]+ 406.92504 188.1
[M-H]- 382.92854 181.6
[M+NH4]+ 401.96964 188.5
[M+K]+ 422.89898 181.1
[M+H-H2O]+ 366.93308 174.2
[M+HCOO]- 428.93402 191.2
[M+CH3COO]- 442.94967 204.7
[M+Na-2H]- 404.91049 178.4
[M]+ 383.93527 196.1
[M]- 383.93637 196.1
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.