CID 5273978

2,4(1h,3h)-pyrimidinedione, 5-(2-chloroethyl)-1-(2-deoxy-2-c-methylene-4-thio-.alpha.-d-erythro-pentofuranosyl)-

Structural Information

Molecular Formula
C12H15ClN2O4S
SMILES
C=C1[C@@H]([C@H](S[C@@H]1N2C=C(C(=O)NC2=O)CCCl)CO)O
InChI
InChI=1S/C12H15ClN2O4S/c1-6-9(17)8(5-16)20-11(6)15-4-7(2-3-13)10(18)14-12(15)19/h4,8-9,11,16-17H,1-3,5H2,(H,14,18,19)/t8-,9+,11+/m1/s1
InChIKey
SOCKACYYCYBALZ-YWVKMMECSA-N
Compound name
5-(2-chloroethyl)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0441 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05138 167.9
[M+Na]+ 341.03332 178.3
[M-H]- 317.03682 169.1
[M+NH4]+ 336.07792 181.6
[M+K]+ 357.00726 170.8
[M+H-H2O]+ 301.04136 162.7
[M+HCOO]- 363.04230 175.3
[M+CH3COO]- 377.05795 195.7
[M+Na-2H]- 339.01877 163.9
[M]+ 318.04355 169.9
[M]- 318.04465 169.9
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.