CID 501425

Chembl129036

Structural Information

Molecular Formula
C9H9F2N3O2S
SMILES
C1=C([C@H](S[C@H]1CO)N2C=C(C(=NC2=O)N)F)F
InChI
InChI=1S/C9H9F2N3O2S/c10-5-1-4(3-15)17-8(5)14-2-6(11)7(12)13-9(14)16/h1-2,4,8,15H,3H2,(H2,12,13,16)/t4-,8+/m1/s1
InChIKey
YCEGZCXRAXIXRH-VHWMUFPASA-N
Compound name
4-amino-5-fluoro-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

261.03836 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04564 150.5
[M+Na]+ 284.02758 161.9
[M-H]- 260.03108 151.7
[M+NH4]+ 279.07218 166.5
[M+K]+ 300.00152 156.5
[M+H-H2O]+ 244.03562 142.0
[M+HCOO]- 306.03656 165.5
[M+CH3COO]- 320.05221 192.8
[M+Na-2H]- 282.01303 149.0
[M]+ 261.03781 149.1
[M]- 261.03891 149.1
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