CID 15954530

90301-70-5

Structural Information

Molecular Formula
C11H15ClN2O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)CCCl
InChI
InChI=1S/C11H15ClN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,15-17H,1-2,4H2,(H,13,18,19)/t6-,7-,8+,10-/m1/s1
InChIKey
VSWBKXJDWJNKJN-BDNRQGISSA-N
Compound name
5-(2-chloroethyl)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

306.06186 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06914 163.4
[M+Na]+ 329.05108 173.2
[M-H]- 305.05458 163.9
[M+NH4]+ 324.09568 174.8
[M+K]+ 345.02502 168.6
[M+H-H2O]+ 289.05912 157.5
[M+HCOO]- 351.06006 173.8
[M+CH3COO]- 365.07571 192.6
[M+Na-2H]- 327.03653 163.0
[M]+ 306.06131 165.1
[M]- 306.06241 165.1
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