CID 65062

3-methylthymidine

Structural Information

Molecular Formula
C11H16N2O5
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKey
JCVDICFLPGDHAT-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

106
References

713
Patents

256.10593 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 153.9
[M+Na]+ 279.09515 164.4
[M-H]- 255.09865 157.3
[M+NH4]+ 274.13975 168.1
[M+K]+ 295.06909 162.3
[M+H-H2O]+ 239.10319 147.2
[M+HCOO]- 301.10413 171.8
[M+CH3COO]- 315.11978 190.8
[M+Na-2H]- 277.08060 154.7
[M]+ 256.10538 156.0
[M]- 256.10648 156.0
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