CID 503949

1-(5-{[(5-chloro-2-oxido-4h-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl}-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C17H16ClN2O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C=CC=C4Cl
InChI
InChI=1S/C17H16ClN2O7P/c1-10-7-20(17(22)19-16(10)21)15-6-5-11(26-15)8-24-28(23)25-9-12-13(18)3-2-4-14(12)27-28/h2-7,11,15H,8-9H2,1H3,(H,19,21,22)/t11-,15+,28?/m0/s1
InChIKey
IMUOYDBGQMLQRT-BODWVHGXSA-N
Compound name
1-[(2R,5S)-5-[(5-chloro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.03836 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.04564 192.4
[M+Na]+ 449.02758 202.8
[M-H]- 425.03108 200.9
[M+NH4]+ 444.07218 200.7
[M+K]+ 465.00152 201.8
[M+H-H2O]+ 409.03562 181.6
[M+HCOO]- 471.03656 207.9
[M+CH3COO]- 485.05221 220.5
[M+Na-2H]- 447.01303 192.3
[M]+ 426.03781 199.2
[M]- 426.03891 199.2
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.