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

literature stripe

Patent stripe

patents stripe