CID 453166

6-ohme-1,4-dox-clc

Structural Information

Molecular Formula
C9H12ClN3O4
SMILES
C1[C@H](O[C@H](CO1)N2C=C(C(=NC2=O)N)Cl)CO
InChI
InChI=1S/C9H12ClN3O4/c10-6-1-13(9(15)12-8(6)11)7-4-16-3-5(2-14)17-7/h1,5,7,14H,2-4H2,(H2,11,12,15)/t5-,7-/m1/s1
InChIKey
NECOFHARDBKDLT-IYSWYEEDSA-N
Compound name
4-amino-5-chloro-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.05164 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05892 156.9
[M+Na]+ 284.04086 165.9
[M-H]- 260.04436 160.7
[M+NH4]+ 279.08546 168.1
[M+K]+ 300.01480 163.8
[M+H-H2O]+ 244.04890 149.0
[M+HCOO]- 306.04984 169.2
[M+CH3COO]- 320.06549 192.2
[M+Na-2H]- 282.02631 161.3
[M]+ 261.05109 157.3
[M]- 261.05219 157.3
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.