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

53
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

literature stripe

Patent stripe

patents stripe