CID 3009783

Schembl5966139

Structural Information

Molecular Formula
C9H10FIN2O4S
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](S2)CO)O)F)I
InChI
InChI=1S/C9H10FIN2O4S/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
InChIKey
BPTWHPIIYFCDCR-BYPJNBLXSA-N
Compound name
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

387.939 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.94628 163.2
[M+Na]+ 410.92822 166.5
[M-H]- 386.93172 156.6
[M+NH4]+ 405.97282 172.8
[M+K]+ 426.90216 167.0
[M+H-H2O]+ 370.93626 153.0
[M+HCOO]- 432.93720 170.2
[M+CH3COO]- 446.95285 197.3
[M+Na-2H]- 408.91367 149.0
[M]+ 387.93845 159.6
[M]- 387.93955 159.6
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

patents stripe