CID 16728932

4'-ethynyl d4tmp

Structural Information

Molecular Formula
C12H13N2O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](O2)(COP(=O)(O)O)C#C
InChI
InChI=1S/C12H13N2O7P/c1-3-12(7-20-22(17,18)19)5-4-9(21-12)14-6-8(2)10(15)13-11(14)16/h1,4-6,9H,7H2,2H3,(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1
InChIKey
SBORJJFRKVHKPQ-SKDRFNHKSA-N
Compound name
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

328.04605 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05333 164.3
[M+Na]+ 351.03527 174.9
[M-H]- 327.03877 162.8
[M+NH4]+ 346.07987 174.5
[M+K]+ 367.00921 171.9
[M+H-H2O]+ 311.04331 149.7
[M+HCOO]- 373.04425 179.9
[M+CH3COO]- 387.05990 204.0
[M+Na-2H]- 349.02072 165.4
[M]+ 328.04550 161.4
[M]- 328.04660 161.4
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

patents stripe