CID 11623267

Chembl438251

Structural Information

Molecular Formula
C9H12ClN3O3S
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@H](S2)CO)CO)N)Cl
InChI
InChI=1S/C9H12ClN3O3S/c10-5-1-13(9(16)12-7(5)11)8-4(2-14)6(3-15)17-8/h1,4,6,8,14-15H,2-3H2,(H2,11,12,16)/t4-,6-,8-/m1/s1
InChIKey
ZKUUUAILMKYBMW-UEYSZJFGSA-N
Compound name
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-chloropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.02878 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03606 152.5
[M+Na]+ 300.01800 160.2
[M-H]- 276.02150 153.6
[M+NH4]+ 295.06260 159.4
[M+K]+ 315.99194 157.7
[M+H-H2O]+ 260.02604 140.0
[M+HCOO]- 322.02698 160.8
[M+CH3COO]- 336.04263 196.4
[M+Na-2H]- 298.00345 151.7
[M]+ 277.02823 162.6
[M]- 277.02933 162.6
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

No patent data available for this compound.