CID 3010826

Chembl3143971

Structural Information

Molecular Formula
C10H14ClN3O4
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)Cl
InChI
InChI=1S/C10H14ClN3O4/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6+,7-,9-/m1/s1
InChIKey
JSBQRDVDHNVCED-JVZYCSMKSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

275.0673 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07458 159.9
[M+Na]+ 298.05652 170.4
[M-H]- 274.06002 162.7
[M+NH4]+ 293.10112 173.6
[M+K]+ 314.03046 166.4
[M+H-H2O]+ 258.06456 153.5
[M+HCOO]- 320.06550 173.5
[M+CH3COO]- 334.08115 194.7
[M+Na-2H]- 296.04197 159.9
[M]+ 275.06675 161.0
[M]- 275.06785 161.0
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