CID 451963

3'-allyl-3'-deoxythymidine

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CC=C
InChI
InChI=1S/C13H18N2O4/c1-3-4-9-5-11(19-10(9)7-16)15-6-8(2)12(17)14-13(15)18/h3,6,9-11,16H,1,4-5,7H2,2H3,(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKey
HZSCNTUVLCLTPA-HBNTYKKESA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.12665 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 159.5
[M+Na]+ 289.11587 168.7
[M-H]- 265.11937 162.2
[M+NH4]+ 284.16047 173.0
[M+K]+ 305.08981 164.9
[M+H-H2O]+ 249.12391 152.4
[M+HCOO]- 311.12485 176.8
[M+CH3COO]- 325.14050 192.3
[M+Na-2H]- 287.10132 159.8
[M]+ 266.12610 159.7
[M]- 266.12720 159.7
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

patents stripe