CID 515099

5'-nh2-fiac

Structural Information

Molecular Formula
C9H12FIN4O3
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CN)O)F)N)I
InChI
InChI=1S/C9H12FIN4O3/c10-5-6(16)4(1-12)18-8(5)15-2-3(11)7(13)14-9(15)17/h2,4-6,8,16H,1,12H2,(H2,13,14,17)/t4-,5+,6-,8-/m1/s1
InChIKey
PLTHDZDHDMWBBR-BYPJNBLXSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.9938 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.00108 169.3
[M+Na]+ 392.98302 171.8
[M-H]- 368.98652 164.9
[M+NH4]+ 388.02762 178.0
[M+K]+ 408.95696 174.6
[M+H-H2O]+ 352.99106 157.2
[M+HCOO]- 414.99200 183.2
[M+CH3COO]- 429.00765 205.8
[M+Na-2H]- 390.96847 157.1
[M]+ 369.99325 163.4
[M]- 369.99435 163.4
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.