CID 464365

3'-o-acetylthymidine

Structural Information

Molecular Formula
C12H16N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)C
InChI
InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
InChIKey
IRFKBRPHBYCMQU-IVZWLZJFSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

237
Patents

284.10083 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10811 159.7
[M+Na]+ 307.09005 168.7
[M-H]- 283.09355 162.8
[M+NH4]+ 302.13465 172.2
[M+K]+ 323.06399 167.0
[M+H-H2O]+ 267.09809 152.6
[M+HCOO]- 329.09903 176.7
[M+CH3COO]- 343.11468 194.3
[M+Na-2H]- 305.07550 159.7
[M]+ 284.10028 161.8
[M]- 284.10138 161.8
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.