CID 451964

3'-propargyl-3'-deoxythymidine

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CC#C
InChI
InChI=1S/C13H16N2O4/c1-3-4-9-5-11(19-10(9)7-16)15-6-8(2)12(17)14-13(15)18/h1,6,9-11,16H,4-5,7H2,2H3,(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKey
CXDXZGAIJCYUCT-HBNTYKKESA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.111 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 155.5
[M+Na]+ 287.10022 166.4
[M-H]- 263.10372 155.7
[M+NH4]+ 282.14482 167.0
[M+K]+ 303.07416 161.6
[M+H-H2O]+ 247.10826 141.8
[M+HCOO]- 309.10920 167.1
[M+CH3COO]- 323.12485 198.5
[M+Na-2H]- 285.08567 155.1
[M]+ 264.11045 149.9
[M]- 264.11155 149.9
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.