CID 515100

Schembl8815214

Structural Information

Molecular Formula
C9H11FIN3O4
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CN)O)F)I
InChI
InChI=1S/C9H11FIN3O4/c10-5-6(15)4(1-12)18-8(5)14-2-3(11)7(16)13-9(14)17/h2,4-6,8,15H,1,12H2,(H,13,16,17)/t4-,5+,6-,8-/m1/s1
InChIKey
ZVQZCOTYAUONAJ-BYPJNBLXSA-N
Compound name
1-[(2R,3S,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

370.97784 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.98512 165.0
[M+Na]+ 393.96706 168.0
[M-H]- 369.97056 159.8
[M+NH4]+ 389.01166 173.5
[M+K]+ 409.94100 170.4
[M+H-H2O]+ 353.97510 153.5
[M+HCOO]- 415.97604 177.5
[M+CH3COO]- 429.99169 200.7
[M+Na-2H]- 391.95251 153.2
[M]+ 370.97729 159.7
[M]- 370.97839 159.7
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

patents stripe