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

literature stripe

Patent stripe

patents stripe