CID 471485

Methylenethymidine

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C(=C)[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H14N2O5/c1-5-3-13(11(17)12-9(5)16)10-6(2)8(15)7(4-14)18-10/h3,7-8,10,14-15H,2,4H2,1H3,(H,12,16,17)/t7-,8+,10-/m1/s1
InChIKey
SOZDVWZNTLEXIE-KHQFGBGNSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

254.09027 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 153.9
[M+Na]+ 277.07949 164.2
[M-H]- 253.08299 156.0
[M+NH4]+ 272.12409 167.4
[M+K]+ 293.05343 160.6
[M+H-H2O]+ 237.08753 147.5
[M+HCOO]- 299.08847 170.5
[M+CH3COO]- 313.10412 187.8
[M+Na-2H]- 275.06494 154.2
[M]+ 254.08972 153.5
[M]- 254.09082 153.5
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.