CID 490628

Schembl6308422

Structural Information

Molecular Formula
C11H12ClFN4O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=NC(=C2Cl)F)N
InChI
InChI=1S/C11H12ClFN4O4/c12-4-5-6(10(14)16-9(4)13)17(2-15-5)11-8(20)7(19)3(1-18)21-11/h2-3,7-8,11,18-20H,1H2,(H2,14,16)/t3-,7-,8-,11-/m1/s1
InChIKey
JQHFKAOLCUEKDS-ZUHFKWOFSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-7-chloro-6-fluoroimidazo[4,5-c]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

318.0531 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06038 167.2
[M+Na]+ 341.04232 179.4
[M-H]- 317.04582 168.2
[M+NH4]+ 336.08692 180.2
[M+K]+ 357.01626 174.4
[M+H-H2O]+ 301.05036 160.3
[M+HCOO]- 363.05130 178.4
[M+CH3COO]- 377.06695 178.0
[M+Na-2H]- 339.02777 166.3
[M]+ 318.05255 168.9
[M]- 318.05365 168.9
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