CID 472167

5-(5-chloro-2-thienyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C13H13ClN2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Cl)CO)O
InChI
InChI=1S/C13H13ClN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChIKey
RQZRQHNKLHIOQI-VAOFZXAKSA-N
Compound name
5-(5-chlorothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

344.02338 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03066 173.7
[M+Na]+ 367.01260 184.7
[M-H]- 343.01610 179.8
[M+NH4]+ 362.05720 186.7
[M+K]+ 382.98654 179.4
[M+H-H2O]+ 327.02064 168.8
[M+HCOO]- 389.02158 182.5
[M+CH3COO]- 403.03723 184.7
[M+Na-2H]- 364.99805 169.8
[M]+ 344.02283 177.5
[M]- 344.02393 177.5
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.