CID 493838

1-(3-deoxy-2-o,4-c-methylene-.beta.-d-erythro-pentofuranosyl)thymine

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)C2C3C[C@@](O2)(CO3)CO
InChI
InChI=1S/C11H14N2O5/c1-6-3-13(10(16)12-8(6)15)9-7-2-11(4-14,18-9)5-17-7/h3,7,9,14H,2,4-5H2,1H3,(H,12,15,16)/t7?,9?,11-/m0/s1
InChIKey
GUTINUWNONABIS-FBUXNDKQSA-N
Compound name
1-[(1S)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09027 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 150.6
[M+Na]+ 277.07949 161.0
[M-H]- 253.08299 153.9
[M+NH4]+ 272.12409 168.5
[M+K]+ 293.05343 159.7
[M+H-H2O]+ 237.08753 145.9
[M+HCOO]- 299.08847 166.6
[M+CH3COO]- 313.10412 163.2
[M+Na-2H]- 275.06494 155.1
[M]+ 254.08972 153.2
[M]- 254.09082 153.2
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.