CID 510987

4-amino-5-fluoro-1-[(1s,4r,5s)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C11H14FN3O3
SMILES
C1[C@@H](C=C[C@@H]([C@H]1O)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C11H14FN3O3/c12-8-4-15(11(18)14-10(8)13)7-2-1-6(5-16)9(17)3-7/h1-2,4,6-7,9,16-17H,3,5H2,(H2,13,14,18)/t6-,7-,9+/m1/s1
InChIKey
YQLFUIHQINSNTK-BHNWBGBOSA-N
Compound name
4-amino-5-fluoro-1-[(1S,4R,5S)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.10191 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10919 156.1
[M+Na]+ 278.09113 165.0
[M-H]- 254.09463 156.5
[M+NH4]+ 273.13573 169.0
[M+K]+ 294.06507 160.3
[M+H-H2O]+ 238.09917 147.3
[M+HCOO]- 300.10011 173.0
[M+CH3COO]- 314.11576 193.0
[M+Na-2H]- 276.07658 157.9
[M]+ 255.10136 151.4
[M]- 255.10246 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.