CID 3034016

Flurocitabine

Structural Information

Molecular Formula
C9H10FN3O4
SMILES
C1=C(C(=N)N=C2N1[C@H]3[C@@H](O2)[C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2/t4-,5-,6+,8-/m1/s1
InChIKey
PAYBYKKERMGTSS-MNCSTQPFSA-N
Compound name
(2R,4R,5R,6S)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

9973
Patents

243.06554 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.072816 147.8
[M+Na]+ 266.054758 158.7
[M-H]- 242.058264 149.3
[M+NH4]+ 261.099363 164.7
[M+K]+ 282.028698 156.8
[M+H-H2O]+ 226.062800 142.0
[M+HCOO]- 288.063741 164.0
[M+CH3COO]- 302.079391 160.2
[M+Na-2H]- 264.040206 151.7
[M]+ 243.06499142 148.1
[M]- 243.06608858 148.1
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