CID 11587818

Chembl204980

Structural Information

Molecular Formula
C9H12BrN3O3S
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@H](S2)CO)CO)N)Br
InChI
InChI=1S/C9H12BrN3O3S/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
VBHSVUGNOGLFJW-UEYSZJFGSA-N
Compound name
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-bromopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.97827 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.98555 143.9
[M+Na]+ 343.96749 153.7
[M-H]- 319.97099 147.6
[M+NH4]+ 339.01209 152.4
[M+K]+ 359.94143 143.8
[M+H-H2O]+ 303.97553 136.4
[M+HCOO]- 365.97647 154.9
[M+CH3COO]- 379.99212 201.7
[M+Na-2H]- 341.95294 146.0
[M]+ 320.97772 169.7
[M]- 320.97882 169.7
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.