CID 14069470

3',5'-anhydrothymidine

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)CO3
InChI
InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)/t6-,7+,8+/m0/s1
InChIKey
OAWLMYIJZBBZTP-XLPZGREQSA-N
Compound name
1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

224.07971 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 138.2
[M+Na]+ 247.068928 146.9
[M-H]- 223.072434 143.7
[M+NH4]+ 242.113533 147.3
[M+K]+ 263.042868 149.3
[M+H-H2O]+ 207.076970 126.9
[M+HCOO]- 269.077911 155.0
[M+CH3COO]- 283.093561 188.5
[M+Na-2H]- 245.054376 143.2
[M]+ 224.07916142 148.6
[M]- 224.08025858 148.6
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

patents stripe