CID 5270780

Schembl8749487

Structural Information

Molecular Formula
C11H15ClN2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CCl)O)CO)O
InChI
InChI=1S/C11H15ClN2O6/c12-2-7(17)5-3-14(11(19)13-10(5)18)9-1-6(16)8(4-15)20-9/h3,6-9,15-17H,1-2,4H2,(H,13,18,19)/t6-,7?,8+,9+/m0/s1
InChIKey
KXTWFGFHGZIREH-KKVHJZIVSA-N
Compound name
5-(2-chloro-1-hydroxyethyl)-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

2
References

18
Patents

306.06186 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06914 162.8
[M+Na]+ 329.05108 171.5
[M-H]- 305.05458 163.1
[M+NH4]+ 324.09568 173.9
[M+K]+ 345.02502 167.4
[M+H-H2O]+ 289.05912 156.8
[M+HCOO]- 351.06006 172.3
[M+CH3COO]- 365.07571 192.2
[M+Na-2H]- 327.03653 162.0
[M]+ 306.06131 163.6
[M]- 306.06241 163.6
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