CID 483939

2'-deoxy-5-(2,2-difluoro-vinyl)-4'-thiouridine

Structural Information

Molecular Formula
C11H12F2N2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)C=C(F)F)CO)O
InChI
InChI=1S/C11H12F2N2O4S/c12-8(13)1-5-3-15(11(19)14-10(5)18)9-2-6(17)7(4-16)20-9/h1,3,6-7,9,16-17H,2,4H2,(H,14,18,19)/t6-,7+,9+/m0/s1
InChIKey
JHANSEIWJFWGNA-LKEWCRSYSA-N
Compound name
5-(2,2-difluoroethenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.04858 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05586 162.2
[M+Na]+ 329.03780 171.4
[M-H]- 305.04130 160.5
[M+NH4]+ 324.08240 175.1
[M+K]+ 345.01174 165.2
[M+H-H2O]+ 289.04584 154.3
[M+HCOO]- 351.04678 171.4
[M+CH3COO]- 365.06243 193.3
[M+Na-2H]- 327.02325 157.7
[M]+ 306.04803 158.9
[M]- 306.04913 158.9
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.